5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine

C44H37N3 — CID 71054362

IUPAC5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCc1cccc(N(c2ccccc2)c2cc(-c3ccc(Nc4ccccc4)cc3)cc(N(c3ccccc3)c3cccc(C)c3)c2)c1
InChIInChI=1S/C44H37N3/c1-33-14-12-22-41(28-33)46(39-18-8-4-9-19-39)43-30-36(35-24-26-38(27-25-35)45-37-16-6-3-7-17-37)31-44(32-43)47(40-20-10-5-11-21-40)42-23-13-15-34(2)29-42/h3-32,45H,1-2H3
InChIKeyUMUVFLWFKFWRNN-UHFFFAOYSA-N
MW607.80 g/mol
LogP12.65
Rot. Bonds9

About 5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine

5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 71054362) has the molecular formula C44H37N3 and a molecular weight of 607.80 g/mol. Its IUPAC name is 5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID71054362
Molecular FormulaC44H37N3
Molecular Weight607.80 g/mol
Exact Mass607.30
IUPAC Name5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCc1cccc(N(c2ccccc2)c2cc(-c3ccc(Nc4ccccc4)cc3)cc(N(c3ccccc3)c3cccc(C)c3)c2)c1
InChIInChI=1S/C44H37N3/c1-33-14-12-22-41(28-33)46(39-18-8-4-9-19-39)43-30-36(35-24-26-38(27-25-35)45-37-16-6-3-7-17-37)31-44(32-43)47(40-20-10-5-11-21-40)42-23-13-15-34(2)29-42/h3-32,45H,1-2H3
InChIKeyUMUVFLWFKFWRNN-UHFFFAOYSA-N
XLogP12.65
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 512.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-anilinophenyl)phenyl]-3-methyl-N-phenylaniline
CID 11235664
1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 142252530
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
5-(4-methylphenyl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 121295814
methanethiol;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 144536774
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
3-(N-[4-[4-(N-(3-methylphenyl)anilino)anilino]phenyl]anilino)benzonitrile
CID 70805216
N-[4-(4-anilinophenyl)phenyl]-3-methylaniline
CID 90221896
4-N-[4-(4-anilinophenyl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 127255463
5-[4-[10-[10-[4-[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine
CID 89273645

Frequently Asked Questions

What is the IUPAC name of 5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine (CID 71054362) is 5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine is Cc1cccc(N(c2ccccc2)c2cc(-c3ccc(Nc4ccccc4)cc3)cc(N(c3ccccc3)c3cccc(C)c3)c2)c1.
What is the InChIKey of 5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is UMUVFLWFKFWRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N3/c1-33-14-12-22-41(28-33)46(39-18-8-4-9-19-39)43-30-36(35-24-26-38(27-25-35)45-37-16-6-3-7-17-37)31-44(32-43)47(40-20-10-5-11-21-40)42-23-13-15-34(2)29-42/h3-32,45H,1-2H3.
What are the key properties of 5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 607.80 g/mol, XLogP of 12.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 71054362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).