Standard Compound Records

Database Entry: cq_09922

2D-Structure

3D-Structure

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Basic Information

Name:Phthalocyanine;29H,31H-Phthalocyanine;Pigment blue 16
Synonyms:Phthalocyanine;29H,31H-Phthalocyanine;Pigment blue 16;162831-66-5;2612-54-6;29H, 31H-Phthalocyanine;4466-64-2;5,28:14,19-Diimino-7,12:26,21-dinitrilotetrabenzo(c,h,m,r)(1,6,11,16)tetraazacycloeicosine;52440-51-4;574-93-6;81612-16-0;CI 74100;CI Pigment Blue 16;EINECS 209-378-3;HSDB 4350;Heliogen Blue 7560;Heliogen Blue 7800;Heliogen Blue G;Irgazin Blue 3GT;Lionol Blue KW;Monolite Fast Blue GS;PHTHALOCYANINE;Pigment Blue Green Phthalocyanine U;Polymon Blue G;Tetrabenzo(b,g,l,q)porphyrazine
Molecular Weight:514.53892
Formula:C32H18N8
CAS:162831-66-5;2612-54-6;4466-64-2;52440-51-4;574-93-6;81612-16-0
Isomeric SMILES:C1=CC=C2C(=C1)C3=NC2=NC4=NC(=NC5=NC(=NC6=C7C=CC=CC7=C(N6)N3)C8=CC=CC=C85)C9=CC=CC=C94
Canonical SMILES:C1=CC=C2C(=C1)C3=NC2=NC4=NC(=NC5=NC(=NC6=C7C=CC=CC7=C(N6)N3)C8=CC=CC=C85)C9=CC=CC=C94
InChI:InChI=1/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)
Experimental Water Solubility:
Predicted Water Solubility:0.09 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.58 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14077
PubChem SID:154626
PubChem CID:8979
ChemIDplus:000574936
CHEBI:34921
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3393938,47,1011127.5N_AN_AN_A
2C3383839,46,921127.5N_AN_AN_A
3C3373736,45,831131.0N_AN_AN_A
4C3363637,44,741130.5N_AN_AN_A
5C3353534,43,651131.0N_AN_AN_A
6C3343435,42,561131.0N_AN_AN_A
7C3333332,41,471131.0N_AN_AN_A
8C3323233,40,381131.0N_AN_AN_A
9C3474739,58,1899123.0N_AN_AN_A
10C3464638,57,17109123.0N_AN_AN_A
11C3454537,56,16119126.0N_AN_AN_A
12C3444436,55,15129129.5N_AN_AN_A
13C3434335,54,14139129.5N_AN_AN_A
14C3424234,53,13149129.5N_AN_AN_A
15C3414133,52,12159129.5N_AN_AN_A
16C3404032,51,11169129.5N_AN_AN_A
17C4585847,57,501717107.5N_AN_AN_A
18C4575746,58,491817107.5N_AN_AN_A
19C4565645,55,481917118.0N_AN_AN_A
20C4555544,56,312017128.5N_AN_AN_A
21C4545443,53,302117131.5N_AN_AN_A
22C4535342,54,282217131.5N_AN_AN_A
23C4525241,51,292317131.5N_AN_AN_A
24C4515140,52,272417131.5N_AN_AN_A
25C4505058,26,252525118.0N_AN_AN_A
26C4494957,26,232625118.0N_AN_AN_A
27C4484856,25,242725163.5N_AN_AN_A
28C4303054,23,212825163.5N_AN_AN_A
29C4313155,24,222925169.5N_AN_AN_A
30C4282853,21,193025169.5N_AN_AN_A
31C4292952,22,203125169.5N_AN_AN_A
32C4272751,19,203225169.5N_AN_AN_A
33N262650,49,23333N_AN_AN_AN_A
34N252550,48,13737N_AN_AN_AN_A
35N232349,303837N_AN_AN_AN_A
36N242448,313433N_AN_AN_AN_A
37N212130,283533N_AN_AN_AN_A
38N222231,293937N_AN_AN_AN_A
39N191928,274037N_AN_AN_AN_A
40N202029,273633N_AN_AN_AN_A
41H101039N_AN_A7.26N_AN_AN_A
42H9938N_AN_A7.26N_AN_AN_A
43H8837N_AN_A7.53N_AN_AN_A
44H7736N_AN_A7.53N_AN_AN_A
45H6635N_AN_A7.53N_AN_AN_A
46H5534N_AN_A7.53N_AN_AN_A
47H4433N_AN_A7.53N_AN_AN_A
48H3332N_AN_A7.53N_AN_AN_A
49H181847N_AN_A7.26N_AN_AN_A
50H171746N_AN_A7.26N_AN_AN_A
51H161645N_AN_A7.93N_AN_AN_A
52H151544N_AN_A7.86N_AN_AN_A
53H141443N_AN_A7.93N_AN_AN_A
54H131342N_AN_A7.86N_AN_AN_A
55H121241N_AN_A7.86N_AN_AN_A
56H111140N_AN_A7.93N_AN_AN_A
57H2226N_AN_A5.0N_AN_AN_A
58H1125N_AN_A4.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:514.165442619
C13N14 Mass data:546.272797429
C12N15 Mass data:522.141721765
C13N15 Mass data:554.249076575

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: