4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline

C39H36N2O2 — CID 163486096

IUPAC4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline
SMILESCOC1=CC=C(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OC)cc4)cc3)cc2)C(C)C1
InChIInChI=1S/C39H36N2O2/c1-29-28-38(43-3)26-27-39(29)41(33-12-8-5-9-13-33)36-20-16-31(17-21-36)30-14-18-34(19-15-30)40(32-10-6-4-7-11-32)35-22-24-37(42-2)25-23-35/h4-27,29H,28H2,1-3H3
InChIKeyCIRFXPJCUZOJIP-UHFFFAOYSA-N
MW564.73 g/mol
LogP10.42
Rot. Bonds9

About 4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline

4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline (PubChem CID 163486096) has the molecular formula C39H36N2O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline.

Molecular Properties

Compound Name4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline
PubChem CID163486096
Molecular FormulaC39H36N2O2
Molecular Weight564.73 g/mol
Exact Mass564.28
IUPAC Name4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline
SMILESCOC1=CC=C(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OC)cc4)cc3)cc2)C(C)C1
InChIInChI=1S/C39H36N2O2/c1-29-28-38(43-3)26-27-39(29)41(33-12-8-5-9-13-33)36-20-16-31(17-21-36)30-14-18-34(19-15-30)40(32-10-6-4-7-11-32)35-22-24-37(42-2)25-23-35/h4-27,29H,28H2,1-3H3
InChIKeyCIRFXPJCUZOJIP-UHFFFAOYSA-N
XLogP10.42
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 90228188
4-[4-(N-(4-methoxyphenyl)anilino)phenyl]-N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 90228198
4-[5-methyl-4-(N-(4-phenylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-phenyl-N-[4-[4-[4-(N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]aniline
CID 130242347
4-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-N-(4-methoxyphenyl)anilino]-5-methylcyclohexa-1,3-dien-1-yl]-N-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]-N-(4-methoxyphenyl)-2-methylaniline
CID 121285722
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59103440
6-methoxy-N-[4-[4-(N-(6-methoxynaphthalen-2-yl)anilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 101349643
N-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenylaniline
CID 20734414
4-methoxy-N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]sulfanylphenyl]-N-phenylaniline
CID 18996812
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
3,5-dimethoxy-N-(4-methoxyphenyl)-N-phenylaniline
CID 101074592

Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline?
The IUPAC name of 4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline (CID 163486096) is 4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline.
What is the SMILES notation for 4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline?
The canonical SMILES for 4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline is COC1=CC=C(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OC)cc4)cc3)cc2)C(C)C1.
What is the InChIKey of 4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline?
The InChIKey is CIRFXPJCUZOJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O2/c1-29-28-38(43-3)26-27-39(29)41(33-12-8-5-9-13-33)36-20-16-31(17-21-36)30-14-18-34(19-15-30)40(32-10-6-4-7-11-32)35-22-24-37(42-2)25-23-35/h4-27,29H,28H2,1-3H3.
What are the key properties of 4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline?
4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline has a molecular weight of 564.73 g/mol, XLogP of 10.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(N-(4-methoxy-6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-N-(4-methoxyphenyl)-N-phenylaniline is sourced from PubChem (CID 163486096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).