3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline

C30H36N2 — CID 20761117

IUPAC3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline
SMILESCCN(CC)c1cccc(/C=C/C=C(\c2ccccc2)c2cccc(N(CC)CC)c2)c1
InChIInChI=1S/C30H36N2/c1-5-31(6-2)28-20-12-15-25(23-28)16-13-22-30(26-17-10-9-11-18-26)27-19-14-21-29(24-27)32(7-3)8-4/h9-24H,5-8H2,1-4H3/b16-13+,30-22+
InChIKeyBNWQGHYRHGQUFC-WLWGNBIFSA-N
MW424.63 g/mol
LogP7.52
Rot. Bonds10

About 3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline

3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline (PubChem CID 20761117) has the molecular formula C30H36N2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline.

Molecular Properties

Compound Name3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline
PubChem CID20761117
Molecular FormulaC30H36N2
Molecular Weight424.63 g/mol
Exact Mass424.29
IUPAC Name3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline
SMILESCCN(CC)c1cccc(/C=C/C=C(\c2ccccc2)c2cccc(N(CC)CC)c2)c1
InChIInChI=1S/C30H36N2/c1-5-31(6-2)28-20-12-15-25(23-28)16-13-22-30(26-17-10-9-11-18-26)27-19-14-21-29(24-27)32(7-3)8-4/h9-24H,5-8H2,1-4H3/b16-13+,30-22+
InChIKeyBNWQGHYRHGQUFC-WLWGNBIFSA-N
XLogP7.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.52
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-diphenylbuta-1,3-dienyl)-N,N-diethylaniline
CID 57303741
1-(4,4-diphenylbuta-1,3-dienyl)-4-(4-phenylbuta-1,3-dienyl)benzene
CID 173138979
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
4-[(Z)-2-[3-[(E)-2-[4-(diethylamino)phenyl]-2-phenylethenyl]phenyl]-1-phenylethenyl]-N,N-diethylaniline
CID 59935157
N,N-bis[3-(4,4-diphenylbuta-1,3-dienyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
CID 123935033
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-diphenylaniline
CID 23069421
4-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]-N-[4-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]phenyl]-N-phenylaniline
CID 91386727
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
N-[4-[2-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]ethenyl]phenyl]-4-[2-(4-methylphenyl)ethenyl]-N-phenylaniline
CID 155077496
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline?
The IUPAC name of 3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline (CID 20761117) is 3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline.
What is the SMILES notation for 3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline?
The canonical SMILES for 3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline is CCN(CC)c1cccc(/C=C/C=C(\c2ccccc2)c2cccc(N(CC)CC)c2)c1.
What is the InChIKey of 3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline?
The InChIKey is BNWQGHYRHGQUFC-WLWGNBIFSA-N. The full InChI is InChI=1S/C30H36N2/c1-5-31(6-2)28-20-12-15-25(23-28)16-13-22-30(26-17-10-9-11-18-26)27-19-14-21-29(24-27)32(7-3)8-4/h9-24H,5-8H2,1-4H3/b16-13+,30-22+.
What are the key properties of 3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline?
3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline has a molecular weight of 424.63 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline is sourced from PubChem (CID 20761117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).