3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline

C38H36N2 — CID 166906979

IUPAC3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
SMILESCc1cccc(N(C2=CCC(C3=CCC(N(c4ccccc4)c4cccc(C)c4)C=C3)C=C2)c2ccccc2)c1
InChIInChI=1S/C38H36N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-21,23,25-28,32,35H,22,24H2,1-2H3
InChIKeyWWASTSJEYNDYBZ-UHFFFAOYSA-N
MW520.72 g/mol
LogP9.99
Rot. Bonds7

About 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline

3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline (PubChem CID 166906979) has the molecular formula C38H36N2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline.

Molecular Properties

Compound Name3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
PubChem CID166906979
Molecular FormulaC38H36N2
Molecular Weight520.72 g/mol
Exact Mass520.29
IUPAC Name3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
SMILESCc1cccc(N(C2=CCC(C3=CCC(N(c4ccccc4)c4cccc(C)c4)C=C3)C=C2)c2ccccc2)c1
InChIInChI=1S/C38H36N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-21,23,25-28,32,35H,22,24H2,1-2H3
InChIKeyWWASTSJEYNDYBZ-UHFFFAOYSA-N
XLogP9.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[4-(N-naphthalen-1-ylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylnaphthalen-1-amine
CID 123939537
N-[4-[(1R)-4-(N-[4-[3,5-bis[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)cyclohexa-2,4-dien-1-yl]phenyl]-3-methyl-N-phenylaniline
CID 118554549
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[4-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]aniline
CID 155307171
1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
CID 140938297
1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-(4-methylphenyl)-4-N,4-N-diphenylbenzene-1,4-diamine
CID 143286493
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-9,9-dimethyl-7-(3-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 138714538
1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 143746563
3-methyl-N-[4-[(2Z,4E)-4-(N-(3-methylphenyl)anilino)hepta-2,4-dienyl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
CID 137446398
N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline
CID 144816017
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
3-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline;4-N,4-N-diphenyl-1-N-[4-(N-[4-(N-phenylanilino)phenyl]anilino)cyclohexa-2,4-dien-1-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 158633743
1-N,3-N-dimethyl-3-N-[4-(N-naphthalen-2-ylanilino)cyclohexa-2,4-dien-1-yl]benzene-1,3-diamine
CID 143963656

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?
The IUPAC name of 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline (CID 166906979) is 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline.
What is the SMILES notation for 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?
The canonical SMILES for 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline is Cc1cccc(N(C2=CCC(C3=CCC(N(c4ccccc4)c4cccc(C)c4)C=C3)C=C2)c2ccccc2)c1.
What is the InChIKey of 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?
The InChIKey is WWASTSJEYNDYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-21,23,25-28,32,35H,22,24H2,1-2H3.
What are the key properties of 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?
3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline has a molecular weight of 520.72 g/mol, XLogP of 9.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline is sourced from PubChem (CID 166906979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).