5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine

C42H31ClN2 — CID 164738275

IUPAC5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESClc1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccc(-c3ccccc3)cc2)c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C42H31ClN2/c43-35-29-39(44(36-19-9-3-10-20-36)37-21-11-4-12-22-37)31-40(30-35)45(38-27-25-33(26-28-38)32-15-5-1-6-16-32)42-24-14-13-23-41(42)34-17-7-2-8-18-34/h1-31H
InChIKeyVCUZTXZSWRKVCH-UHFFFAOYSA-N
MW599.18 g/mol
LogP12.61
Rot. Bonds8

About 5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine

5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 164738275) has the molecular formula C42H31ClN2 and a molecular weight of 599.18 g/mol. Its IUPAC name is 5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
PubChem CID164738275
Molecular FormulaC42H31ClN2
Molecular Weight599.18 g/mol
Exact Mass598.22
IUPAC Name5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESClc1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccc(-c3ccccc3)cc2)c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C42H31ClN2/c43-35-29-39(44(36-19-9-3-10-20-36)37-21-11-4-12-22-37)31-40(30-35)45(38-27-25-33(26-28-38)32-15-5-1-6-16-32)42-24-14-13-23-41(42)34-17-7-2-8-18-34/h1-31H
InChIKeyVCUZTXZSWRKVCH-UHFFFAOYSA-N
XLogP12.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.18
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(2-phenylphenyl)benzene-1,3,5-triamine
CID 164813791
2-phenyl-N-(4-phenylphenyl)-N-[4-[2-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 121387002
2-phenyl-N-(3-phenylphenyl)-N-[4-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 118924577
N-phenyl-2-[2-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 172502615
3,5-dichloro-N-[4-[4-(N-(3,5-dichlorophenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 67786435
2-phenyl-N,N-bis(3-phenylphenyl)aniline;4-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline;2-phenyl-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
CID 157451830
N-[4-(3,4-diphenylphenyl)phenyl]-N,2-bis(4-phenylphenyl)aniline
CID 164831679
N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 172502867
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(2-phenylphenyl)phenyl]aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]aniline
CID 159359391
N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 121386996
N,2,3-triphenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 174254069
N-[4-(3,5-diphenylphenyl)phenyl]-2-[2-(2-phenylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 172501038

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine (CID 164738275) is 5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine is Clc1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccc(-c3ccccc3)cc2)c2ccccc2-c2ccccc2)c1.
What is the InChIKey of 5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is VCUZTXZSWRKVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31ClN2/c43-35-29-39(44(36-19-9-3-10-20-36)37-21-11-4-12-22-37)31-40(30-35)45(38-27-25-33(26-28-38)32-15-5-1-6-16-32)42-24-14-13-23-41(42)34-17-7-2-8-18-34/h1-31H.
What are the key properties of 5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine?
5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 599.18 g/mol, XLogP of 12.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 164738275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).