3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline

C51H38N3PS — CID 140617409

IUPAC3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline
SMILESS=P(c1cccc(-c2nccc3ccccc23)c1)(c1cccc(N(c2ccccc2)c2ccccc2)c1)c1cccc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C51H38N3PS/c56-55(47-30-15-19-40(36-47)51-50-33-14-13-18-39(50)34-35-52-51,48-31-16-28-45(37-48)53(41-20-5-1-6-21-41)42-22-7-2-8-23-42)49-32-17-29-46(38-49)54(43-24-9-3-10-25-43)44-26-11-4-12-27-44/h1-38H
InChIKeyGWOLYHQKRMCUMR-UHFFFAOYSA-N
MW755.93 g/mol
LogP12.60
Rot. Bonds10

About 3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline

3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline (PubChem CID 140617409) has the molecular formula C51H38N3PS and a molecular weight of 755.93 g/mol. Its IUPAC name is 3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline
PubChem CID140617409
Molecular FormulaC51H38N3PS
Molecular Weight755.93 g/mol
Exact Mass755.25
IUPAC Name3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline
SMILESS=P(c1cccc(-c2nccc3ccccc23)c1)(c1cccc(N(c2ccccc2)c2ccccc2)c1)c1cccc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C51H38N3PS/c56-55(47-30-15-19-40(36-47)51-50-33-14-13-18-39(50)34-35-52-51,48-31-16-28-45(37-48)53(41-20-5-1-6-21-41)42-22-7-2-8-23-42)49-32-17-29-46(38-49)54(43-24-9-3-10-25-43)44-26-11-4-12-27-44/h1-38H
InChIKeyGWOLYHQKRMCUMR-UHFFFAOYSA-N
XLogP12.60
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.93
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-3-isoquinolin-1-yl-N-phenylaniline
CID 70654675
carbanide;iridium;1-phenylisoquinoline
CID 166502152
1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline
CID 140786241
CID 22917034
CID 22917034
N-(3-naphthalen-1-ylphenyl)-N-phenyl-3-(3-phenylphenyl)aniline
CID 167323754
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
4-[[4-(dimethylamino)phenyl]-(3-isoquinolin-1-ylphenyl)phosphanyl]-N,N-dimethylaniline
CID 56943384
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567
1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582444
9-N,10-N-bis(4-phenylphenyl)-9-N,10-N-dipyridin-3-ylanthracene-9,10-diamine;2,6-diphenyl-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine;10-N-(4-isoquinolin-1-ylphenyl)-9-N,9-N,10-N-tris(4-naphthalen-1-ylphenyl)anthracene-9,10-diamine
CID 157289355
1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline
CID 163990353
3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566666

Frequently Asked Questions

What is the IUPAC name of 3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline?
The IUPAC name of 3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline (CID 140617409) is 3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline.
What is the SMILES notation for 3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline?
The canonical SMILES for 3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline is S=P(c1cccc(-c2nccc3ccccc23)c1)(c1cccc(N(c2ccccc2)c2ccccc2)c1)c1cccc(N(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline?
The InChIKey is GWOLYHQKRMCUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N3PS/c56-55(47-30-15-19-40(36-47)51-50-33-14-13-18-39(50)34-35-52-51,48-31-16-28-45(37-48)53(41-20-5-1-6-21-41)42-22-7-2-8-23-42)49-32-17-29-46(38-49)54(43-24-9-3-10-25-43)44-26-11-4-12-27-44/h1-38H.
What are the key properties of 3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline?
3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline has a molecular weight of 755.93 g/mol, XLogP of 12.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-isoquinolin-1-ylphenyl)-[3-(N-phenylanilino)phenyl]phosphinothioyl]-N,N-diphenylaniline is sourced from PubChem (CID 140617409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).