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

C42H58F4S — CID 141168976

IUPAC6-[[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
SMILESCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CC)CC4)CC3)CC2)CC1
InChIInChI=1S/C42H58F4S/c1-3-27-5-13-31(14-6-27)33-17-9-29(10-18-33)25-35-39(23-21-37(43)41(35)45)47-40-24-22-38(44)42(46)36(40)26-30-11-19-34(20-12-30)32-15-7-28(4-2)8-16-32/h21-34,39-40H,3-20H2,1-2H3
InChIKeyCAPOOKXNNFWCQB-UHFFFAOYSA-N
MW670.99 g/mol
LogP13.80
Rot. Bonds8

About 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

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 (PubChem CID 141168976) has the molecular formula C42H58F4S and a molecular weight of 670.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID141168976
Molecular FormulaC42H58F4S
Molecular Weight670.99 g/mol
Exact Mass670.42
IUPAC Name6-[[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
SMILESCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CC)CC4)CC3)CC2)CC1
InChIInChI=1S/C42H58F4S/c1-3-27-5-13-31(14-6-27)33-17-9-29(10-18-33)25-35-39(23-21-37(43)41(35)45)47-40-24-22-38(44)42(46)36(40)26-30-11-19-34(20-12-30)32-15-7-28(4-2)8-16-32/h21-34,39-40H,3-20H2,1-2H3
InChIKeyCAPOOKXNNFWCQB-UHFFFAOYSA-N
XLogP13.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.99
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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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
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
1,5-Dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene
CID 91487247
CID 132012733
CID 132012733

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CC)CC4)CC3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is CAPOOKXNNFWCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58F4S/c1-3-27-5-13-31(14-6-27)33-17-9-29(10-18-33)25-35-39(23-21-37(43)41(35)45)47-40-24-22-38(44)42(46)36(40)26-30-11-19-34(20-12-30)32-15-7-28(4-2)8-16-32/h21-34,39-40H,3-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 670.99 g/mol, XLogP of 13.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141168976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).