N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline

C42H35N — CID 76569660

IUPACN,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
SMILESC(C=C(c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H35N/c1-6-16-34(17-7-1)32-43(33-35-18-8-2-9-19-35)40-28-26-39(27-29-40)42(38-24-14-5-15-25-38)31-30-41(36-20-10-3-11-21-36)37-22-12-4-13-23-37/h1-31H,32-33H2
InChIKeyTVSOFGAHSWBCDB-UHFFFAOYSA-N
MW553.75 g/mol
LogP10.46
Rot. Bonds10

About N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline

N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline (PubChem CID 76569660) has the molecular formula C42H35N and a molecular weight of 553.75 g/mol. Its IUPAC name is N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline.

Molecular Properties

Compound NameN,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
PubChem CID76569660
Molecular FormulaC42H35N
Molecular Weight553.75 g/mol
Exact Mass553.28
IUPAC NameN,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
SMILESC(C=C(c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H35N/c1-6-16-34(17-7-1)32-43(33-35-18-8-2-9-19-35)40-28-26-39(27-29-40)42(38-24-14-5-15-25-38)31-30-41(36-20-10-3-11-21-36)37-22-12-4-13-23-37/h1-31H,32-33H2
InChIKeyTVSOFGAHSWBCDB-UHFFFAOYSA-N
XLogP10.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 510.46
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-[(1E)-1-[4-(N-benzylanilino)phenyl]-4,4-diphenylbuta-1,3-dienyl]-N,N-diethylaniline
CID 144772716
N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
CID 59086832
N,N-dibenzylaniline
CID 139071697
4-[(1E,3E)-1,4-diphenyl-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-N,N-diphenylaniline
CID 59084118
4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline
CID 54020177
N,N-dibenzyl-4-(2-phenylethenyl)aniline
CID 54154139
N-ethyl-4-[1-[4-[ethyl(methyl)amino]phenyl]-4,4-diphenylbuta-1,3-dienyl]-N-methylaniline
CID 23526005
4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline
CID 59989781
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
4,5,6,7-tetrachloro-3,3-bis[2-[4-(dibenzylamino)phenyl]-2-phenylethenyl]-2-benzofuran-1-one
CID 173362731
N-benzyl-N-(3,3-diphenylprop-2-enylideneamino)-4-methylaniline
CID 54056068
methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11025799

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline?
The IUPAC name of N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline (CID 76569660) is N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline.
What is the SMILES notation for N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline?
The canonical SMILES for N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline is C(C=C(c1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline?
The InChIKey is TVSOFGAHSWBCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N/c1-6-16-34(17-7-1)32-43(33-35-18-8-2-9-19-35)40-28-26-39(27-29-40)42(38-24-14-5-15-25-38)31-30-41(36-20-10-3-11-21-36)37-22-12-4-13-23-37/h1-31H,32-33H2.
What are the key properties of N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline?
N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline has a molecular weight of 553.75 g/mol, XLogP of 10.46, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline is sourced from PubChem (CID 76569660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).