4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine

C38H32N2 — CID 54480276

IUPAC4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine
SMILESCc1ccc(-c2ccccc2-c2c(N)c(N)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C38H32N2/c1-25-17-21-27(22-18-25)31-15-9-10-16-32(31)36-34(30-23-19-26(2)20-24-30)33(28-11-5-3-6-12-28)35(37(39)38(36)40)29-13-7-4-8-14-29/h3-24H,39-40H2,1-2H3
InChIKeyXOMSPPNAUVUHKJ-UHFFFAOYSA-N
MW516.69 g/mol
LogP9.80
Rot. Bonds5

About 4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine

4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine (PubChem CID 54480276) has the molecular formula C38H32N2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine
PubChem CID54480276
Molecular FormulaC38H32N2
Molecular Weight516.69 g/mol
Exact Mass516.26
IUPAC Name4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine
SMILESCc1ccc(-c2ccccc2-c2c(N)c(N)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C38H32N2/c1-25-17-21-27(22-18-25)31-15-9-10-16-32(31)36-34(30-23-19-26(2)20-24-30)33(28-11-5-3-6-12-28)35(37(39)38(36)40)29-13-7-4-8-14-29/h3-24H,39-40H2,1-2H3
InChIKeyXOMSPPNAUVUHKJ-UHFFFAOYSA-N
XLogP9.80
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
6-(4-methylphenyl)benzene-1,2,3,4,5-pentamine
CID 158961059
9-[2-(4-phenylphenyl)phenyl]-10-[4-(4-phenylphenyl)phenyl]anthracene
CID 144568797
9,10-bis[2-(4-phenylphenyl)phenyl]anthracene
CID 59090311
1-methyl-4-[2-(3-phenylphenyl)phenyl]benzene
CID 58390014
1-methyl-4,8-diphenylazulene
CID 86056773
1-methyl-4-(2-phenylphenyl)benzene;phosphoric acid
CID 67896941
1,3,5-trimethyl-2-(2-phenylphenyl)benzene
CID 18795387
4-(4-aminophenyl)-2,3-bis(3-methylphenyl)-5,6-diphenylaniline
CID 22630523
1,2,3,4-tetraphenyltetraphenylene
CID 12596759
2-[4-(4-methylphenyl)phenyl]aniline
CID 154563208
9-(4-methylphenyl)-10-(4-phenylnaphthalen-1-yl)anthracene
CID 123303809

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine?
The IUPAC name of 4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine (CID 54480276) is 4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine.
What is the SMILES notation for 4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine?
The canonical SMILES for 4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine is Cc1ccc(-c2ccccc2-c2c(N)c(N)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine?
The InChIKey is XOMSPPNAUVUHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2/c1-25-17-21-27(22-18-25)31-15-9-10-16-32(31)36-34(30-23-19-26(2)20-24-30)33(28-11-5-3-6-12-28)35(37(39)38(36)40)29-13-7-4-8-14-29/h3-24H,39-40H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine?
4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine has a molecular weight of 516.69 g/mol, XLogP of 9.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-[2-(4-methylphenyl)phenyl]-5,6-diphenylbenzene-1,2-diamine is sourced from PubChem (CID 54480276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).