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

C45H39NO — CID 23517965

IUPACN-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(C=C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(/C=C/C=C(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C45H39NO/c1-34-17-23-39(24-18-34)45(40-25-19-35(2)20-26-40)33-46(42-29-31-43(47-3)32-30-42)41-27-21-36(22-28-41)11-10-16-44(37-12-6-4-7-13-37)38-14-8-5-9-15-38/h4-33H,1-3H3/b11-10+
InChIKeyWOUTYIMJPKSUHW-ZHACJKMWSA-N
MW609.81 g/mol
LogP11.68
Rot. Bonds10

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

N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline (PubChem CID 23517965) has the molecular formula C45H39NO and a molecular weight of 609.81 g/mol. Its IUPAC name is N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline.

Molecular Properties

Compound NameN-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline
PubChem CID23517965
Molecular FormulaC45H39NO
Molecular Weight609.81 g/mol
Exact Mass609.30
IUPAC NameN-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(C=C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(/C=C/C=C(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C45H39NO/c1-34-17-23-39(24-18-34)45(40-25-19-35(2)20-26-40)33-46(42-29-31-43(47-3)32-30-42)41-27-21-36(22-28-41)11-10-16-44(37-12-6-4-7-13-37)38-14-8-5-9-15-38/h4-33H,1-3H3/b11-10+
InChIKeyWOUTYIMJPKSUHW-ZHACJKMWSA-N
XLogP11.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.81
LogP ≤ 511.68
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

4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline
CID 59086916
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-fluorophenyl)ethenyl]-N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-4-methylaniline
CID 23517958
4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline
CID 87385829
N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline
CID 23517941
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-(2,2-diphenylethenyl)-4-[4-[N-(2,2-diphenylethenyl)-4-methoxyanilino]phenyl]-N-(4-methoxyphenyl)aniline
CID 59408569
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-[4-[2-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]ethenyl]phenyl]-4-[2-(4-methylphenyl)ethenyl]-N-phenylaniline
CID 155077496
1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene
CID 11730962
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane
CID 163992333
N-(2,2-diphenylethenyl)-N-phenyl-4-(4-phenyl-4-pyridin-2-ylbuta-1,3-dienyl)aniline
CID 59086901

Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline?
The IUPAC name of N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline (CID 23517965) is N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline.
What is the SMILES notation for N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline?
The canonical SMILES for N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline is COc1ccc(N(C=C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(/C=C/C=C(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline?
The InChIKey is WOUTYIMJPKSUHW-ZHACJKMWSA-N. The full InChI is InChI=1S/C45H39NO/c1-34-17-23-39(24-18-34)45(40-25-19-35(2)20-26-40)33-46(42-29-31-43(47-3)32-30-42)41-27-21-36(22-28-41)11-10-16-44(37-12-6-4-7-13-37)38-14-8-5-9-15-38/h4-33H,1-3H3/b11-10+.
What are the key properties of N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline?
N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline has a molecular weight of 609.81 g/mol, XLogP of 11.68, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline is sourced from PubChem (CID 23517965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).