4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline

C26H27N — CID 57303741

IUPAC4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C=CC=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27N/c1-3-27(4-2)25-20-18-22(19-21-25)12-11-17-26(23-13-7-5-8-14-23)24-15-9-6-10-16-24/h5-21H,3-4H2,1-2H3
InChIKeyVGHMFXPJBFWFCS-UHFFFAOYSA-N
MW353.51 g/mol
LogP6.68
Rot. Bonds7

About 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline

4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline (PubChem CID 57303741) has the molecular formula C26H27N and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline.

Molecular Properties

Compound Name4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline
PubChem CID57303741
Molecular FormulaC26H27N
Molecular Weight353.51 g/mol
Exact Mass353.21
IUPAC Name4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline
SMILESCCN(CC)c1ccc(C=CC=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27N/c1-3-27(4-2)25-20-18-22(19-21-25)12-11-17-26(23-13-7-5-8-14-23)24-15-9-6-10-16-24/h5-21H,3-4H2,1-2H3
InChIKeyVGHMFXPJBFWFCS-UHFFFAOYSA-N
XLogP6.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane
CID 163992333
4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-phenylaniline
CID 23371223
3-[(1E,3E)-4-[3-(diethylamino)phenyl]-4-phenylbuta-1,3-dienyl]-N,N-diethylaniline
CID 20761117
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,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254
4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline
CID 23069421
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-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(2,2-diphenylethenyl)phenyl]aniline
CID 54461178
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-[4-[2-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]ethenyl]phenyl]-4-[2-(4-methylphenyl)ethenyl]-N-phenylaniline
CID 155077496
1-(4,4-diphenylbuta-1,3-dienyl)-4-(4-phenylbuta-1,3-dienyl)benzene
CID 173138979
[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 141211346

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline?
The IUPAC name of 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline (CID 57303741) is 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline.
What is the SMILES notation for 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline?
The canonical SMILES for 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline is CCN(CC)c1ccc(C=CC=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline?
The InChIKey is VGHMFXPJBFWFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N/c1-3-27(4-2)25-20-18-22(19-21-25)12-11-17-26(23-13-7-5-8-14-23)24-15-9-6-10-16-24/h5-21H,3-4H2,1-2H3.
What are the key properties of 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline?
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline has a molecular weight of 353.51 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline is sourced from PubChem (CID 57303741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).