4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline

C38H35NO2 — CID 87385829

IUPAC4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(/C=C/C=C(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H35NO2/c1-28-8-14-31(15-9-28)38(32-16-10-29(2)11-17-32)7-5-6-30-12-18-33(19-13-30)39(34-20-24-36(40-3)25-21-34)35-22-26-37(41-4)27-23-35/h5-27H,1-4H3/b6-5+
InChIKeySPZSPPLZIQCQLY-AATRIKPKSA-N
MW537.70 g/mol
LogP9.94
Rot. Bonds9

About 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline

4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 87385829) has the molecular formula C38H35NO2 and a molecular weight of 537.70 g/mol. Its IUPAC name is 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline
PubChem CID87385829
Molecular FormulaC38H35NO2
Molecular Weight537.70 g/mol
Exact Mass537.27
IUPAC Name4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(/C=C/C=C(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H35NO2/c1-28-8-14-31(15-9-28)38(32-16-10-29(2)11-17-32)7-5-6-30-12-18-33(19-13-30)39(34-20-24-36(40-3)25-21-34)35-22-26-37(41-4)27-23-35/h5-27H,1-4H3/b6-5+
InChIKeySPZSPPLZIQCQLY-AATRIKPKSA-N
XLogP9.94
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline
CID 59086916
N,N-bis[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-methylaniline;N,N-bis[4-(2,2-diphenylethenyl)phenyl]-4-methylaniline;4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-(4-methoxyphenyl)aniline;4-(4,4-diphenylbuta-1,3-dienyl)-N-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]-N-phenylaniline
CID 90960262
N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline
CID 23517965
N-[4-[2-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]ethenyl]phenyl]-4-[2-(4-methylphenyl)ethenyl]-N-phenylaniline
CID 155077496
N-[4-[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 54214278
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane
CID 163992333
[4-[2-[4-[N-(4-methoxyphenyl)-4-(sulfanylmethyl)anilino]phenyl]-1-(4-methylphenyl)ethenyl]phenyl]methanethiol
CID 73461398
(2E,4E)-5-(4-methoxyphenyl)-2-(4-methylphenyl)penta-2,4-dienenitrile
CID 6341462
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
4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline
CID 87948560
N-[2,2-bis(4-chlorophenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline
CID 23517949
4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-phenylaniline
CID 23371223

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline (CID 87385829) is 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(N(c2ccc(/C=C/C=C(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is SPZSPPLZIQCQLY-AATRIKPKSA-N. The full InChI is InChI=1S/C38H35NO2/c1-28-8-14-31(15-9-28)38(32-16-10-29(2)11-17-32)7-5-6-30-12-18-33(19-13-30)39(34-20-24-36(40-3)25-21-34)35-22-26-37(41-4)27-23-35/h5-27H,1-4H3/b6-5+.
What are the key properties of 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline?
4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 537.70 g/mol, XLogP of 9.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 87385829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).