4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline

C40H31N — CID 23069421

IUPAC4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline
SMILESC(/C=C/c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H31N/c1-5-15-35(16-6-1)40(36-17-7-2-8-18-36)23-13-14-32-24-26-33(27-25-32)34-28-30-39(31-29-34)41(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-31H/b14-13+
InChIKeyQWQNCBRNLHGOBR-BUHFOSPRSA-N
MW525.70 g/mol
LogP10.97
Rot. Bonds8

About 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline

4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline (PubChem CID 23069421) has the molecular formula C40H31N and a molecular weight of 525.70 g/mol. Its IUPAC name is 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline
PubChem CID23069421
Molecular FormulaC40H31N
Molecular Weight525.70 g/mol
Exact Mass525.25
IUPAC Name4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline
SMILESC(/C=C/c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H31N/c1-5-15-35(16-6-1)40(36-17-7-2-8-18-36)23-13-14-32-24-26-33(27-25-32)34-28-30-39(31-29-34)41(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-31H/b14-13+
InChIKeyQWQNCBRNLHGOBR-BUHFOSPRSA-N
XLogP10.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]-N-[4-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]phenyl]-N-phenylaniline
CID 91386727
4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline
CID 87948616
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
4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-phenylaniline
CID 23371223
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane
CID 163992333
N-[4-[2-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]ethenyl]phenyl]-4-[2-(4-methylphenyl)ethenyl]-N-phenylaniline
CID 155077496
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(2,2-diphenylethenyl)phenyl]aniline
CID 54461178
N-[4-(1-amino-4,4-diphenylbuta-1,3-dienyl)phenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-N-phenylaniline
CID 58607367
1-(4,4-diphenylbuta-1,3-dienyl)-4-(4-phenylbuta-1,3-dienyl)benzene
CID 173138979
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline
CID 57303741
N,N-diphenyl-4-[(1E,3E)-4-phenylpenta-1,3-dienyl]aniline
CID 23547422
4-(2,2-diphenylethenyl)-N,N-diphenylaniline;4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]-N-phenylaniline;N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-(2-phenylethenyl)aniline;ethane
CID 158855381

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline (CID 23069421) is 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline is C(/C=C/c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline?
The InChIKey is QWQNCBRNLHGOBR-BUHFOSPRSA-N. The full InChI is InChI=1S/C40H31N/c1-5-15-35(16-6-1)40(36-17-7-2-8-18-36)23-13-14-32-24-26-33(27-25-32)34-28-30-39(31-29-34)41(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-31H/b14-13+.
What are the key properties of 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline?
4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline has a molecular weight of 525.70 g/mol, XLogP of 10.97, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 23069421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).