3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine

C40H35ClN2 — CID 171616967

IUPAC3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2cc(Cl)cc(Nc3ccccc3-c3ccccc3)c2)c(-c2ccccc2)c1
InChIInChI=1S/C40H35ClN2/c1-40(2,3)31-23-24-39(37(25-31)30-17-9-5-10-18-30)43(34-19-11-6-12-20-34)35-27-32(41)26-33(28-35)42-38-22-14-13-21-36(38)29-15-7-4-8-16-29/h4-28,42H,1-3H3
InChIKeyAYZMXWKUIWDFQU-UHFFFAOYSA-N
MW579.19 g/mol
LogP12.18
Rot. Bonds7

About 3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine

3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine (PubChem CID 171616967) has the molecular formula C40H35ClN2 and a molecular weight of 579.19 g/mol. Its IUPAC name is 3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine
PubChem CID171616967
Molecular FormulaC40H35ClN2
Molecular Weight579.19 g/mol
Exact Mass578.25
IUPAC Name3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2cc(Cl)cc(Nc3ccccc3-c3ccccc3)c2)c(-c2ccccc2)c1
InChIInChI=1S/C40H35ClN2/c1-40(2,3)31-23-24-39(37(25-31)30-17-9-5-10-18-30)43(34-19-11-6-12-20-34)35-27-32(41)26-33(28-35)42-38-22-14-13-21-36(38)29-15-7-4-8-16-29/h4-28,42H,1-3H3
InChIKeyAYZMXWKUIWDFQU-UHFFFAOYSA-N
XLogP12.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.19
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3,5-triamine
CID 164833179
1-N-(4-tert-butyl-2-phenylphenyl)-3-N,3-N-diphenylbenzene-1,3-diamine
CID 164550748
N-(4-tert-butyl-2-phenylphenyl)-N-(3-chloro-5-methylphenyl)-9,9,10,10-tetramethylanthracen-2-amine
CID 167391415
N-(4-tert-butylphenyl)-2-phenylaniline
CID 139372366
1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine
CID 22034592
2-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]-6-N-(4-tert-butylphenyl)-6-N-(4-tert-butyl-2-phenylphenyl)-2-N-phenylpyridine-2,6-diamine
CID 158438160
N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline
CID 168840441
9-(4-chlorophenyl)phenanthrene;N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline;2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 163683561
5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 164738275
N,N-bis(4-tert-butylphenyl)-2,3-dichloroaniline;2-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]-6-N-(4-tert-butylphenyl)-6-N-(4-tert-butyl-2-phenylphenyl)-2-N-phenylpyridine-2,6-diamine;6-N-(4-tert-butylphenyl)-6-N-(4-tert-butyl-2-phenylphenyl)-2-N-phenylpyridine-2,6-diamine
CID 158438158
4-(3,6-ditert-butylcarbazol-9-yl)-N,N,2-triphenylaniline
CID 155317932
N,2-bis(4-tert-butylphenyl)aniline
CID 176593215

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine (CID 171616967) is 3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2cc(Cl)cc(Nc3ccccc3-c3ccccc3)c2)c(-c2ccccc2)c1.
What is the InChIKey of 3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine?
The InChIKey is AYZMXWKUIWDFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35ClN2/c1-40(2,3)31-23-24-39(37(25-31)30-17-9-5-10-18-30)43(34-19-11-6-12-20-34)35-27-32(41)26-33(28-35)42-38-22-14-13-21-36(38)29-15-7-4-8-16-29/h4-28,42H,1-3H3.
What are the key properties of 3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine?
3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine has a molecular weight of 579.19 g/mol, XLogP of 12.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-tert-butyl-2-phenylphenyl)-5-chloro-3-N-phenyl-1-N-(2-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 171616967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).