4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline

C38H36N2 — CID 143318076

IUPAC4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline
SMILESCC/C(=C\C(C)=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(C)c2ccccc2)cc1
InChIInChI=1S/C38H36N2/c1-4-32(33-22-26-35(27-23-33)39(3)34-14-8-5-9-15-34)29-30(2)28-31-20-24-38(25-21-31)40(36-16-10-6-11-17-36)37-18-12-7-13-19-37/h5-29H,4H2,1-3H3/b30-28+,32-29+
InChIKeyXBMDRLOTIRBKBL-HTWAGONQSA-N
MW520.72 g/mol
LogP10.82
Rot. Bonds9

About 4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline

4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline (PubChem CID 143318076) has the molecular formula C38H36N2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline
PubChem CID143318076
Molecular FormulaC38H36N2
Molecular Weight520.72 g/mol
Exact Mass520.29
IUPAC Name4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline
SMILESCC/C(=C\C(C)=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(C)c2ccccc2)cc1
InChIInChI=1S/C38H36N2/c1-4-32(33-22-26-35(27-23-33)39(3)34-14-8-5-9-15-34)29-30(2)28-31-20-24-38(25-21-31)40(36-16-10-6-11-17-36)37-18-12-7-13-19-37/h5-29H,4H2,1-3H3/b30-28+,32-29+
InChIKeyXBMDRLOTIRBKBL-HTWAGONQSA-N
XLogP10.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 510.82
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-[(Z)-2-(4-methoxyphenyl)-2-[4-[(E)-1-(4-methoxyphenyl)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 163788418
N,N-diphenyl-4-[2-phenyl-2-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 68997880
5-methylhepta-3,5-dien-3-ylbenzene
CID 123274191
1-[4-[N-(4-acetylphenyl)-4-(2,2-diphenylethenyl)anilino]phenyl]ethanone
CID 91417911
4-methyl-N-(4-methylphenyl)-N-[4-[4-[1-[4-(N-phenylanilino)phenyl]prop-1-en-2-yl]phenyl]phenyl]aniline
CID 76600728
4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]-N-[4-[4-(N-[4-[(E)-2-(4-methoxyphenyl)-2-phenylethenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 163442886
4-(N-methylanilino)benzoic acid;1-[4-(N-methylanilino)phenyl]ethanone
CID 159806188
1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 58038448
1-N-methyl-1-N,4-N-bis(4-methylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 59431689
N-[4-(2,2-diphenylethenyl)phenyl]-N,4-dimethylaniline
CID 14549602
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-(4-methylphenyl)-1-phenylethenyl]phenyl]aniline
CID 58841601
N-[4-(2,2-diphenylethenyl)phenyl]-4-[(E)-2-(4-methoxyphenyl)ethenyl]-N-phenylaniline
CID 59935129

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline?
The IUPAC name of 4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline (CID 143318076) is 4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline is CC/C(=C\C(C)=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(C)c2ccccc2)cc1.
What is the InChIKey of 4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline?
The InChIKey is XBMDRLOTIRBKBL-HTWAGONQSA-N. The full InChI is InChI=1S/C38H36N2/c1-4-32(33-22-26-35(27-23-33)39(3)34-14-8-5-9-15-34)29-30(2)28-31-20-24-38(25-21-31)40(36-16-10-6-11-17-36)37-18-12-7-13-19-37/h5-29H,4H2,1-3H3/b30-28+,32-29+.
What are the key properties of 4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline?
4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline has a molecular weight of 520.72 g/mol, XLogP of 10.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-2-methyl-4-[4-(N-methylanilino)phenyl]hexa-1,3-dienyl]-N,N-diphenylaniline is sourced from PubChem (CID 143318076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).