Standard Compound Records

Database Entry: cq_07960

2D-Structure

3D-Structure

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Basic Information

Name:Tetraphenylarsonium
Synonyms:Tetraphenylarsonium;119674-54-3;127635-16-9;15912-80-8;47387-01-9;47393-79-3;507-27-7;507-28-8;58280-83-4;97905-08-3;Arsonium, tetraphenyl-;Tetraphenylarsonium chloride;Tetraphenylarsonium thiocyanate;tetraphenylarsorane
Molecular Weight:384.34514
Formula:C24H21As
CAS:119674-54-3;127635-16-9;15912-80-8;47387-01-9;47393-79-3;507-27-7;507-28-8;58280-83-4;97905-08-3
Isomeric SMILES:C1=CC=C(C=C1)[AsH](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
Canonical SMILES:C1=CC=C(C=C1)[AsH](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI:InChI=1/C24H21As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25H
Experimental Water Solubility:1.67E+004 mg/L [MERCK INDEX (1996)]
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):8.13 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C11316
PubChem SID:662048
PubChem CID:85185
ChemIDplus:015912808
CHEBI:9501
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
1C321425,26,111128.5N_AN_AN_A
2C322427,28,221128.5N_AN_AN_A
3C323429,30,331128.5N_AN_AN_A
4C324431,32,441128.5N_AN_AN_A
5C325521,33,555129.0N_AN_AN_A
6C326521,34,665129.0N_AN_AN_A
7C327522,35,775129.0N_AN_AN_A
8C328522,36,885129.0N_AN_AN_A
9C329523,37,995129.0N_AN_AN_A
10C330523,38,10105129.0N_AN_AN_A
11C331524,39,11115129.0N_AN_AN_A
12C332524,40,12125129.0N_AN_AN_A
13C333625,41,131313133.5N_AN_AN_A
14C334626,41,141413133.5N_AN_AN_A
15C335627,42,151513133.5N_AN_AN_A
16C336628,42,161613133.5N_AN_AN_A
17C337629,43,171713133.5N_AN_AN_A
18C338630,43,181813133.5N_AN_AN_A
19C339631,44,191913133.5N_AN_AN_A
20C340632,44,202013133.5N_AN_AN_A
21C441733,34,452121139.5N_AN_AN_A
22C442735,36,452221139.5N_AN_AN_A
23C443737,38,452321139.5N_AN_AN_A
24C444739,40,452421139.5N_AN_AN_A
25As45841,42,43,442525N_AN_AN_AN_A
26H1121N_AN_A7.26N_AN_AN_A
27H2122N_AN_A7.26N_AN_AN_A
28H3123N_AN_A7.26N_AN_AN_A
29H4124N_AN_A7.26N_AN_AN_A
30H5225N_AN_A7.26N_AN_AN_A
31H6226N_AN_A7.26N_AN_AN_A
32H7227N_AN_A7.26N_AN_AN_A
33H8228N_AN_A7.26N_AN_AN_A
34H9229N_AN_A7.26N_AN_AN_A
35H10230N_AN_A7.26N_AN_AN_A
36H11231N_AN_A7.26N_AN_AN_A
37H12232N_AN_A7.26N_AN_AN_A
38H13333N_AN_A7.26N_AN_AN_A
39H14334N_AN_A7.26N_AN_AN_A
40H15335N_AN_A7.26N_AN_AN_A
41H16336N_AN_A7.26N_AN_AN_A
42H17337N_AN_A7.26N_AN_AN_A
43H18338N_AN_A7.26N_AN_AN_A
44H19339N_AN_A7.26N_AN_AN_A
45H20340N_AN_A7.26N_AN_AN_A

Mass Spectra related

C12N14 Mass data:384.085922074
C13N14 Mass data:408.166438181
C12N15 Mass data:384.085922074
C13N15 Mass data:408.166438181

Miscellanea

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