3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine

C56H45N3 — CID 139762641

IUPAC3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine
SMILESCc1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc(-c4ccccc4)c(N(c4ccccc4)c4ccc(C)cc4)c3)ccc2-c2ccccc2)cc1
InChIInChI=1S/C56H45N3/c1-42-28-32-49(33-29-42)58(47-24-14-6-15-25-47)55-40-51(36-38-53(55)44-18-8-3-9-19-44)57(46-22-12-5-13-23-46)52-37-39-54(45-20-10-4-11-21-45)56(41-52)59(48-26-16-7-17-27-48)50-34-30-43(2)31-35-50/h3-41H,1-2H3
InChIKeyZLXCMGOHJDGJRP-UHFFFAOYSA-N
MW760.00 g/mol
LogP16.05
Rot. Bonds11

About 3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine

3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine (PubChem CID 139762641) has the molecular formula C56H45N3 and a molecular weight of 760.00 g/mol. Its IUPAC name is 3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine
PubChem CID139762641
Molecular FormulaC56H45N3
Molecular Weight760.00 g/mol
Exact Mass759.36
IUPAC Name3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine
SMILESCc1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc(-c4ccccc4)c(N(c4ccccc4)c4ccc(C)cc4)c3)ccc2-c2ccccc2)cc1
InChIInChI=1S/C56H45N3/c1-42-28-32-49(33-29-42)58(47-24-14-6-15-25-47)55-40-51(36-38-53(55)44-18-8-3-9-19-44)57(46-22-12-5-13-23-46)52-37-39-54(45-20-10-4-11-21-45)56(41-52)59(48-26-16-7-17-27-48)50-34-30-43(2)31-35-50/h3-41H,1-2H3
InChIKeyZLXCMGOHJDGJRP-UHFFFAOYSA-N
XLogP16.05
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.00
LogP ≤ 516.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-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

3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528
N,N-bis(4-methoxyphenyl)-5-methyl-2-(4-methylphenyl)aniline;5-methyl-2-(4-methylphenyl)-N,N-diphenylaniline
CID 162149511
N-(4-methylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 58410428
1-N-(4-methylphenyl)-4-N-[4-[4-[3-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 22944759
N,N-bis(4-methylphenyl)-3-phenylaniline
CID 140818331
N,N,3-triphenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 18780381
N,N-bis(4-methylphenyl)-2,4-diphenylaniline
CID 22899750
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
4-methyl-N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 19604781
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine (CID 139762641) is 3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine is Cc1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc(-c4ccccc4)c(N(c4ccccc4)c4ccc(C)cc4)c3)ccc2-c2ccccc2)cc1.
What is the InChIKey of 3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine?
The InChIKey is ZLXCMGOHJDGJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45N3/c1-42-28-32-49(33-29-42)58(47-24-14-6-15-25-47)55-40-51(36-38-53(55)44-18-8-3-9-19-44)57(46-22-12-5-13-23-46)52-37-39-54(45-20-10-4-11-21-45)56(41-52)59(48-26-16-7-17-27-48)50-34-30-43(2)31-35-50/h3-41H,1-2H3.
What are the key properties of 3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine?
3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine has a molecular weight of 760.00 g/mol, XLogP of 16.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 139762641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).