1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine

C40H36N2O2 — CID 54275542

IUPAC1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine
SMILESCOc1cccc(N(c2ccc(C)cc2)c2cc(-c3ccccc3)cc(N(c3ccc(C)cc3)c3cccc(OC)c3)c2)c1
InChIInChI=1S/C40H36N2O2/c1-29-16-20-33(21-17-29)41(35-12-8-14-39(27-35)43-3)37-24-32(31-10-6-5-7-11-31)25-38(26-37)42(34-22-18-30(2)19-23-34)36-13-9-15-40(28-36)44-4/h5-28H,1-4H3
InChIKeyRNDUIAZOXGVEOQ-UHFFFAOYSA-N
MW576.74 g/mol
LogP10.93
Rot. Bonds9

About 1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine

1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine (PubChem CID 54275542) has the molecular formula C40H36N2O2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine
PubChem CID54275542
Molecular FormulaC40H36N2O2
Molecular Weight576.74 g/mol
Exact Mass576.28
IUPAC Name1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine
SMILESCOc1cccc(N(c2ccc(C)cc2)c2cc(-c3ccccc3)cc(N(c3ccc(C)cc3)c3cccc(OC)c3)c2)c1
InChIInChI=1S/C40H36N2O2/c1-29-16-20-33(21-17-29)41(35-12-8-14-39(27-35)43-3)37-24-32(31-10-6-5-7-11-31)25-38(26-37)42(34-22-18-30(2)19-23-34)36-13-9-15-40(28-36)44-4/h5-28H,1-4H3
InChIKeyRNDUIAZOXGVEOQ-UHFFFAOYSA-N
XLogP10.93
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,4-N-bis(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;3-methoxy-N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline;N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-4-methyl-N-phenylaniline;hydrate
CID 161136163
3-methoxy-N-(3-methoxyphenyl)-N-(4-methylphenyl)aniline
CID 23399554
4-(3-methoxyphenyl)-N,N-diphenylaniline
CID 175141155
5-N,7-N-bis(4-methoxyphenyl)-5-N,7-N-bis(4-methylphenyl)azulene-5,7-diamine
CID 139606545
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-(4-methylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 58410428
N,N-bis(4-methylphenyl)-3-phenylaniline
CID 140818331
5-(4-methylphenyl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 121295814
N,N-bis(4-methylphenyl)-3,5-bis(3-phenylphenyl)aniline
CID 170047291
1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(3-methylphenyl)-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 162104792
4-[3,5-bis[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-(4-methylphenyl)phenyl]benzene-1,3,5-triamine
CID 161439793
1-N,1-N,4-N,4-N-tetrakis(3-methoxyphenyl)benzene-1,4-diamine
CID 22900292

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine (CID 54275542) is 1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine is COc1cccc(N(c2ccc(C)cc2)c2cc(-c3ccccc3)cc(N(c3ccc(C)cc3)c3cccc(OC)c3)c2)c1.
What is the InChIKey of 1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine?
The InChIKey is RNDUIAZOXGVEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O2/c1-29-16-20-33(21-17-29)41(35-12-8-14-39(27-35)43-3)37-24-32(31-10-6-5-7-11-31)25-38(26-37)42(34-22-18-30(2)19-23-34)36-13-9-15-40(28-36)44-4/h5-28H,1-4H3.
What are the key properties of 1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine?
1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine has a molecular weight of 576.74 g/mol, XLogP of 10.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(3-methoxyphenyl)-1-N,3-N-bis(4-methylphenyl)-5-phenylbenzene-1,3-diamine is sourced from PubChem (CID 54275542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).