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

C45H42N2 — CID 144772716

IUPAC4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C(=C\C=C(c2ccccc2)c2ccccc2)c2ccc(N(Cc3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C45H42N2/c1-3-46(4-2)41-29-25-39(26-30-41)45(34-33-44(37-19-11-6-12-20-37)38-21-13-7-14-22-38)40-27-31-43(32-28-40)47(42-23-15-8-16-24-42)35-36-17-9-5-10-18-36/h5-34H,3-4,35H2,1-2H3/b45-34+
InChIKeyIHBFGZYZFTWXEJ-JPOYYRMVSA-N
MW610.85 g/mol
LogP11.43
Rot. Bonds12

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

4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline (PubChem CID 144772716) has the molecular formula C45H42N2 and a molecular weight of 610.85 g/mol. Its IUPAC name is 4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline
PubChem CID144772716
Molecular FormulaC45H42N2
Molecular Weight610.85 g/mol
Exact Mass610.33
IUPAC Name4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C(=C\C=C(c2ccccc2)c2ccccc2)c2ccc(N(Cc3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C45H42N2/c1-3-46(4-2)41-29-25-39(26-30-41)45(34-33-44(37-19-11-6-12-20-37)38-21-13-7-14-22-38)40-27-31-43(32-28-40)47(42-23-15-8-16-24-42)35-36-17-9-5-10-18-36/h5-34H,3-4,35H2,1-2H3/b45-34+
InChIKeyIHBFGZYZFTWXEJ-JPOYYRMVSA-N
XLogP11.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
CID 76569660
N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
CID 59086832
4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline
CID 59084118
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-diethylaniline
CID 57303741
N-ethyl-4-[1-[4-[ethyl(methyl)amino]phenyl]-4,4-diphenylbuta-1,3-dienyl]-N-methylaniline
CID 23526005
4-[(Z)-2-[3-[(E)-2-[4-(diethylamino)phenyl]-2-phenylethenyl]phenyl]-1-phenylethenyl]-N,N-diethylaniline
CID 59935157
4-[(Z)-2-[4-[4-[(E)-2-[4-(diethylamino)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]-N,N-diethylaniline
CID 59935150
4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline
CID 54020177
4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline
CID 59989781
N,N-diethylaniline
CID 7061
4-[1-[4-(diethylamino)phenyl]-2-(4-ethenylphenyl)-2-phenylethenyl]-N,N-diethylaniline
CID 141404078
N-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-(diethylamino)benzamide
CID 6900909

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline?
The IUPAC name of 4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline (CID 144772716) is 4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline is CCN(CC)c1ccc(/C(=C\C=C(c2ccccc2)c2ccccc2)c2ccc(N(Cc3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline?
The InChIKey is IHBFGZYZFTWXEJ-JPOYYRMVSA-N. The full InChI is InChI=1S/C45H42N2/c1-3-46(4-2)41-29-25-39(26-30-41)45(34-33-44(37-19-11-6-12-20-37)38-21-13-7-14-22-38)40-27-31-43(32-28-40)47(42-23-15-8-16-24-42)35-36-17-9-5-10-18-36/h5-34H,3-4,35H2,1-2H3/b45-34+.
What are the key properties of 4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline?
4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline has a molecular weight of 610.85 g/mol, XLogP of 11.43, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline is sourced from PubChem (CID 144772716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).