3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine

C45H41N — CID 144907788

IUPAC3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine
SMILESCCCCc1ccccc1/C=C\c1cc(-c2ccc3c(c2)C=Cc2cc(C4=CCCC=C4)ccc2N3c2ccccc2)ccc1C
InChIInChI=1S/C45H41N/c1-3-4-13-34-16-11-12-17-36(34)22-23-37-30-39(21-20-33(37)2)40-27-29-45-42(32-40)25-24-41-31-38(35-14-7-5-8-15-35)26-28-44(41)46(45)43-18-9-6-10-19-43/h6-7,9-12,14-32H,3-5,8,13H2,1-2H3/b23-22-
InChIKeyVEEKZEAWOMKISD-FCQUAONHSA-N
MW595.83 g/mol
LogP12.86
Rot. Bonds8

About 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine

3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine (PubChem CID 144907788) has the molecular formula C45H41N and a molecular weight of 595.83 g/mol. Its IUPAC name is 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine.

Molecular Properties

Compound Name3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine
PubChem CID144907788
Molecular FormulaC45H41N
Molecular Weight595.83 g/mol
Exact Mass595.32
IUPAC Name3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine
SMILESCCCCc1ccccc1/C=C\c1cc(-c2ccc3c(c2)C=Cc2cc(C4=CCCC=C4)ccc2N3c2ccccc2)ccc1C
InChIInChI=1S/C45H41N/c1-3-4-13-34-16-11-12-17-36(34)22-23-37-30-39(21-20-33(37)2)40-27-29-45-42(32-40)25-24-41-31-38(35-14-7-5-8-15-35)26-28-44(41)46(45)43-18-9-6-10-19-43/h6-7,9-12,14-32H,3-5,8,13H2,1-2H3/b23-22-
InChIKeyVEEKZEAWOMKISD-FCQUAONHSA-N
XLogP12.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.83
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Xylidine
CID 56846457
(Phenanthren-9-yl)-phenyl-amine
CID 9943327
[1,1'-Biphenyl]-4,4'-diamine, N4,N4'-bis(3-methylphenyl)-N4,N4'-diphenyl-
CID 103315
N,N-dimethylpyren-1-amine
CID 145792
N,N,N',N'-Tetrakis(4-amino-phenyl)benzidine
CID 5130174
N,N,N',N'-Tetraphenylbenzidine
CID 84981
Benzenamine, 4,4'-(4,4-diphenyl-1,3-butadienylidene)bis[N,N-diethyl-
CID 176143
[1,1'-Biphenyl]-4,4'-diamine, N4,N4'-diphenyl-N4,N4'-bis[4-(4-phenyl-1,3-butadien-1-yl)phenyl]-
CID 59920086
N,N-dimethyl-4-(2-perylen-3-ylethynyl)aniline
CID 156015854
Pentaphenylmethylamine
CID 425021
(E)-N,N-Dimethyl-4-(2-(naphthalen-2-yl)vinyl)aniline
CID 11459997
9-(4-Dimethylaminophenyl)anthracene
CID 349580

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine?
The IUPAC name of 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine (CID 144907788) is 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine.
What is the SMILES notation for 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine?
The canonical SMILES for 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine is CCCCc1ccccc1/C=C\c1cc(-c2ccc3c(c2)C=Cc2cc(C4=CCCC=C4)ccc2N3c2ccccc2)ccc1C.
What is the InChIKey of 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine?
The InChIKey is VEEKZEAWOMKISD-FCQUAONHSA-N. The full InChI is InChI=1S/C45H41N/c1-3-4-13-34-16-11-12-17-36(34)22-23-37-30-39(21-20-33(37)2)40-27-29-45-42(32-40)25-24-41-31-38(35-14-7-5-8-15-35)26-28-44(41)46(45)43-18-9-6-10-19-43/h6-7,9-12,14-32H,3-5,8,13H2,1-2H3/b23-22-.
What are the key properties of 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine?
3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine has a molecular weight of 595.83 g/mol, XLogP of 12.86, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(Z)-2-(2-butylphenyl)ethenyl]-4-methylphenyl]-8-cyclohexa-1,5-dien-1-yl-11-phenylbenzo[b][1]benzazepine is sourced from PubChem (CID 144907788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).