1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine

C38H33N3 — CID 58038448

IUPAC1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESCc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(N(C)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C38H33N3/c1-30-18-20-35(21-19-30)40(33-14-8-4-9-15-33)37-26-28-38(29-27-37)41(34-16-10-5-11-17-34)36-24-22-32(23-25-36)39(2)31-12-6-3-7-13-31/h3-29H,1-2H3
InChIKeyGQOVFRQGDFLAIY-UHFFFAOYSA-N
MW531.70 g/mol
LogP10.70
Rot. Bonds8

About 1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine

1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine (PubChem CID 58038448) has the molecular formula C38H33N3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
PubChem CID58038448
Molecular FormulaC38H33N3
Molecular Weight531.70 g/mol
Exact Mass531.27
IUPAC Name1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
SMILESCc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(N(C)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C38H33N3/c1-30-18-20-35(21-19-30)40(33-14-8-4-9-15-33)37-26-28-38(29-27-37)41(34-16-10-5-11-17-34)36-24-22-32(23-25-36)39(2)31-12-6-3-7-13-31/h3-29H,1-2H3
InChIKeyGQOVFRQGDFLAIY-UHFFFAOYSA-N
XLogP10.70
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-methyl-1-N,4-N-bis(4-methylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 59431689
benzene;N,4-dimethyl-N-phenylaniline
CID 71196716
4-methyl-N,N-diphenylaniline;3-methyl-N-(3-methylphenyl)-N-(4-methylphenyl)aniline;N-methyl-N-phenylaniline;4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 160844016
N,4-dimethyl-N-phenylaniline;ethane;toluene
CID 143203824
ethane;tris(4-methyl-N,N-diphenylaniline)
CID 159159918
N-[4-[4-(N-methylanilino)phenoxy]phenyl]-4-(4-methylphenyl)-N-phenylaniline
CID 23593163
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-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
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-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
N-[4-[4-(N-methylanilino)phenyl]sulfanylphenyl]-4-(4-methylphenyl)-N-phenylaniline
CID 23593164
N-methyl-N-phenylaniline;1-methyl-4-(4-phenylphenyl)benzene;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene;1-methyl-4-[4-[4-(4-phenylphenyl)phenyl]phenyl]benzene
CID 157193805

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The IUPAC name of 1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine (CID 58038448) is 1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine is Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(N(C)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
The InChIKey is GQOVFRQGDFLAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3/c1-30-18-20-35(21-19-30)40(33-14-8-4-9-15-33)37-26-28-38(29-27-37)41(34-16-10-5-11-17-34)36-24-22-32(23-25-36)39(2)31-12-6-3-7-13-31/h3-29H,1-2H3.
What are the key properties of 1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine?
1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine has a molecular weight of 531.70 g/mol, XLogP of 10.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 58038448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).