1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene

C37H56S — CID 91487247

IUPAC1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene
SMILESCC1C(C2CCCCC2)=CC(SC2=CC(C3CCCCC3)=CC(C3CCCCC3)C2)=CC1C1CCCCC1
InChIInChI=1S/C37H56S/c1-27-36(30-18-10-4-11-19-30)25-35(26-37(27)31-20-12-5-13-21-31)38-34-23-32(28-14-6-2-7-15-28)22-33(24-34)29-16-8-3-9-17-29/h22-23,25-31,33,36H,2-21,24H2,1H3
InChIKeyQPQNIDSRXYVTFA-UHFFFAOYSA-N
MW532.92 g/mol
LogP11.95
Rot. Bonds6

About 1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene

1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene (PubChem CID 91487247) has the molecular formula C37H56S and a molecular weight of 532.92 g/mol. Its IUPAC name is 1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene
PubChem CID91487247
Molecular FormulaC37H56S
Molecular Weight532.92 g/mol
Exact Mass532.41
IUPAC Name1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene
SMILESCC1C(C2CCCCC2)=CC(SC2=CC(C3CCCCC3)=CC(C3CCCCC3)C2)=CC1C1CCCCC1
InChIInChI=1S/C37H56S/c1-27-36(30-18-10-4-11-19-30)25-35(26-37(27)31-20-12-5-13-21-31)38-34-23-32(28-14-6-2-7-15-28)22-33(24-34)29-16-8-3-9-17-29/h22-23,25-31,33,36H,2-21,24H2,1H3
InChIKeyQPQNIDSRXYVTFA-UHFFFAOYSA-N
XLogP11.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.92
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[4,5-Difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
CID 141168969
6-[[4-(4-Butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene
CID 141168970
5-[4,5-Difluoro-6-[[4-(4-propylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-propylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
CID 141168971
5-[4,5-Difluoro-6-[[4-(4-pentylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-pentylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
CID 141168972
5-[4,5-Difluoro-6-[[4-(4-octylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-octylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
CID 141168973
6-[[4-(4-Ethylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-ethylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene
CID 141168976
5-[4,5-Difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
CID 141168977
5-[4,5-Difluoro-6-[[4-(4-nonylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-nonylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
CID 141168978
5-[4,5-Difluoro-6-[[4-(4-heptylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-heptylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
CID 141168979
6-(4-Cyclohexylcyclohexyl)-2-(1-cyclohexylheptan-4-yl)-4-(4-cyclohexylheptyl)cyclohexa-1,3-diene-1-thiol
CID 88918214
1,2,5,6-Tetracyclohexyl-3-methylcyclohexa-1,3-diene
CID 90954487
Dicyclohexyl-(4-cyclohexylcyclohexa-1,3-dien-1-yl)-methyl-lambda4-sulfane
CID 91405621

Frequently Asked Questions

What is the IUPAC name of 1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene?
The IUPAC name of 1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene (CID 91487247) is 1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene?
The canonical SMILES for 1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene is CC1C(C2CCCCC2)=CC(SC2=CC(C3CCCCC3)=CC(C3CCCCC3)C2)=CC1C1CCCCC1.
What is the InChIKey of 1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene?
The InChIKey is QPQNIDSRXYVTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56S/c1-27-36(30-18-10-4-11-19-30)25-35(26-37(27)31-20-12-5-13-21-31)38-34-23-32(28-14-6-2-7-15-28)22-33(24-34)29-16-8-3-9-17-29/h22-23,25-31,33,36H,2-21,24H2,1H3.
What are the key properties of 1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene?
1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene has a molecular weight of 532.92 g/mol, XLogP of 11.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 91487247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).