2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

C43H33ClN2 — CID 171467085

IUPAC2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESCc1cc(N(c2ccccc2)c2ccccc2)c(Cl)c(N(c2ccccc2)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1
InChIInChI=1S/C43H33ClN2/c1-32-27-41(45(37-21-11-4-12-22-37)38-23-13-5-14-24-38)43(44)42(28-32)46(39-25-15-6-16-26-39)40-30-35(33-17-7-2-8-18-33)29-36(31-40)34-19-9-3-10-20-34/h2-31H,1H3
InChIKeyVNEKPRYUGASVGU-UHFFFAOYSA-N
MW613.20 g/mol
LogP12.92
Rot. Bonds8

About 2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (PubChem CID 171467085) has the molecular formula C43H33ClN2 and a molecular weight of 613.20 g/mol. Its IUPAC name is 2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
PubChem CID171467085
Molecular FormulaC43H33ClN2
Molecular Weight613.20 g/mol
Exact Mass612.23
IUPAC Name2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESCc1cc(N(c2ccccc2)c2ccccc2)c(Cl)c(N(c2ccccc2)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1
InChIInChI=1S/C43H33ClN2/c1-32-27-41(45(37-21-11-4-12-22-37)38-23-13-5-14-24-38)43(44)42(28-32)46(39-25-15-6-16-26-39)40-30-35(33-17-7-2-8-18-33)29-36(31-40)34-19-9-3-10-20-34/h2-31H,1H3
InChIKeyVNEKPRYUGASVGU-UHFFFAOYSA-N
XLogP12.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.20
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58322160
1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 161329962
5-(4-methylphenyl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 121295814
2,5-dichloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 155431854
N-[4-[4-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]phenyl]-N,3,5-triphenylaniline;3,5-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;N,3,5-triphenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 159721159
N,N-bis(4-methylphenyl)-3,5-bis(3-phenylphenyl)aniline
CID 170047291
4-[3,5-bis[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-(4-methylphenyl)phenyl]benzene-1,3,5-triamine
CID 161439793
N-[4-[3,5-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-[3,5-bis[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline
CID 159992995
1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 167072947
1-(3,5-diphenylphenyl)-3-methyl-5-phenylbenzene
CID 123422549
5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine
CID 20754054
2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine
CID 150854821

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The IUPAC name of 2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (CID 171467085) is 2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.
What is the SMILES notation for 2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The canonical SMILES for 2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is Cc1cc(N(c2ccccc2)c2ccccc2)c(Cl)c(N(c2ccccc2)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1.
What is the InChIKey of 2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The InChIKey is VNEKPRYUGASVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33ClN2/c1-32-27-41(45(37-21-11-4-12-22-37)38-23-13-5-14-24-38)43(44)42(28-32)46(39-25-15-6-16-26-39)40-30-35(33-17-7-2-8-18-33)29-36(31-40)34-19-9-3-10-20-34/h2-31H,1H3.
What are the key properties of 2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine has a molecular weight of 613.20 g/mol, XLogP of 12.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 171467085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).