[[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene

C44H42S — CID 86744755

IUPAC[[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene
SMILESC/C=C/C1(C(SC(c2ccccc2)(c2ccccc2)C2(/C=C/C)C=CC=CC2)(c2ccccc2)c2ccccc2)C=CC=CC1
InChIInChI=1S/C44H42S/c1-3-31-41(33-19-9-20-34-41)43(37-23-11-5-12-24-37,38-25-13-6-14-26-38)45-44(39-27-15-7-16-28-39,40-29-17-8-18-30-40)42(32-4-2)35-21-10-22-36-42/h3-33,35H,34,36H2,1-2H3/b31-3+,32-4+
InChIKeyKZYRQWWVURXEQY-CXNOTKBCSA-N
MW602.89 g/mol
LogP11.76
Rot. Bonds10

About [[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene

[[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene (PubChem CID 86744755) has the molecular formula C44H42S and a molecular weight of 602.89 g/mol. Its IUPAC name is [[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene.

Molecular Properties

Compound Name[[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene
PubChem CID86744755
Molecular FormulaC44H42S
Molecular Weight602.89 g/mol
Exact Mass602.30
IUPAC Name[[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene
SMILESC/C=C/C1(C(SC(c2ccccc2)(c2ccccc2)C2(/C=C/C)C=CC=CC2)(c2ccccc2)c2ccccc2)C=CC=CC1
InChIInChI=1S/C44H42S/c1-3-31-41(33-19-9-20-34-41)43(37-23-11-5-12-24-37,38-25-13-6-14-26-38)45-44(39-27-15-7-16-28-39,40-29-17-8-18-30-40)42(32-4-2)35-21-10-22-36-42/h3-33,35H,34,36H2,1-2H3/b31-3+,32-4+
InChIKeyKZYRQWWVURXEQY-CXNOTKBCSA-N
XLogP11.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.89
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenylaniline
CID 70954044
(1-ethylcyclohexa-2,4-dien-1-yl)benzene;methanamine
CID 174888236
5-chloro-5-prop-1-enylcyclohexa-1,3-diene
CID 150718617
(1S)-1-phenylcyclohexa-2,4-dien-1-amine
CID 97049769
(1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde
CID 97049623
(1-bromocyclohexa-2,4-dien-1-yl)sulfanylbenzene
CID 66721969
5,5-dimethylcyclohexa-1,3-diene;1,2-xylene
CID 175128214
2-N-methyl-2-N-(1-methylcyclohexa-2,4-dien-1-yl)benzene-1,2-diamine
CID 175734127
[1-(dimethoxymethyl)cyclohexa-2,4-dien-1-yl]oxybenzene
CID 68786800
difluoromethanamine;(1-fluorocyclohexa-2,4-dien-1-yl)benzene
CID 158788538
(R)-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-phenylmethanol
CID 97049928
2-(1-phenylcyclohexa-2,4-dien-1-yl)ethanamine
CID 141124285

Frequently Asked Questions

What is the IUPAC name of [[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene?
The IUPAC name of [[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene (CID 86744755) is [[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene.
What is the SMILES notation for [[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene?
The canonical SMILES for [[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene is C/C=C/C1(C(SC(c2ccccc2)(c2ccccc2)C2(/C=C/C)C=CC=CC2)(c2ccccc2)c2ccccc2)C=CC=CC1.
What is the InChIKey of [[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene?
The InChIKey is KZYRQWWVURXEQY-CXNOTKBCSA-N. The full InChI is InChI=1S/C44H42S/c1-3-31-41(33-19-9-20-34-41)43(37-23-11-5-12-24-37,38-25-13-6-14-26-38)45-44(39-27-15-7-16-28-39,40-29-17-8-18-30-40)42(32-4-2)35-21-10-22-36-42/h3-33,35H,34,36H2,1-2H3/b31-3+,32-4+.
What are the key properties of [[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene?
[[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene has a molecular weight of 602.89 g/mol, XLogP of 11.76, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[diphenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]sulfanyl-phenyl-[1-[(E)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]methyl]benzene is sourced from PubChem (CID 86744755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).