4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline

C47H43NO — CID 59086916

IUPAC4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(C=C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C=CC=C(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C47H43NO/c1-34-9-19-39(20-10-34)46(40-21-11-35(2)12-22-40)8-6-7-38-17-27-43(28-18-38)48(44-29-31-45(49-5)32-30-44)33-47(41-23-13-36(3)14-24-41)42-25-15-37(4)16-26-42/h6-33H,1-5H3
InChIKeyISVBGXNPIGDIGK-UHFFFAOYSA-N
MW637.87 g/mol
LogP12.30
Rot. Bonds10

About 4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline

4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline (PubChem CID 59086916) has the molecular formula C47H43NO and a molecular weight of 637.87 g/mol. Its IUPAC name is 4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline
PubChem CID59086916
Molecular FormulaC47H43NO
Molecular Weight637.87 g/mol
Exact Mass637.33
IUPAC Name4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(C=C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C=CC=C(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C47H43NO/c1-34-9-19-39(20-10-34)46(40-21-11-35(2)12-22-40)8-6-7-38-17-27-43(28-18-38)48(44-29-31-45(49-5)32-30-44)33-47(41-23-13-36(3)14-24-41)42-25-15-37(4)16-26-42/h6-33H,1-5H3
InChIKeyISVBGXNPIGDIGK-UHFFFAOYSA-N
XLogP12.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.87
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline
CID 23517965
4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline
CID 87385829
N-[2,2-bis(4-chlorophenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline
CID 23517949
N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline
CID 23517941
N-[2,2-bis(4-fluorophenyl)ethenyl]-N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-4-methylaniline
CID 23517958
4-(4,4-diphenylbuta-1,3-dienyl)-N-[4-[2-[4-[2-[4-[4-(4,4-diphenylbuta-1,3-dienyl)-N-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(2,2-diphenylethenyl)aniline
CID 76826404
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-diphenylethenyl)-4-[4-[N-(2,2-diphenylethenyl)-4-methoxyanilino]phenyl]-N-(4-methoxyphenyl)aniline
CID 59408569
(2E,4E)-5-(4-methoxyphenyl)-2-(4-methylphenyl)penta-2,4-dienenitrile
CID 6341462
1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene
CID 11730962
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

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline?
The IUPAC name of 4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline (CID 59086916) is 4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline?
The canonical SMILES for 4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline is COc1ccc(N(C=C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C=CC=C(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline?
The InChIKey is ISVBGXNPIGDIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43NO/c1-34-9-19-39(20-10-34)46(40-21-11-35(2)12-22-40)8-6-7-38-17-27-43(28-18-38)48(44-29-31-45(49-5)32-30-44)33-47(41-23-13-36(3)14-24-41)42-25-15-37(4)16-26-42/h6-33H,1-5H3.
What are the key properties of 4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline?
4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline has a molecular weight of 637.87 g/mol, XLogP of 12.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline is sourced from PubChem (CID 59086916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).