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

C56H86F4S — CID 141168978

About 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

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 (PubChem CID 141168978) has the molecular formula C56H86F4S and a molecular weight of 867.36 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 141168978
• Molecular Formula: C56H86F4S
• Molecular Weight: 867.36 g/mol
• Exact Mass: 866.64
• IUPAC Name: 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
• SMILES: CCCCCCCCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CCCCCCCCC)CC4)CC3)CC2)CC1
• InChI: InChI=1S/C56H86F4S/c1-3-5-7-9-11-13-15-17-41-19-27-45(28-20-41)47-31-23-43(24-32-47)39-49-53(37-35-51(57)55(49)59)61-54-38-36-52(58)56(60)50(54)40-44-25-33-48(34-26-44)46-29-21-42(22-30-46)18-16-14-12-10-8-6-4-2/h35-48,53-54H,3-34H2,1-2H3
• InChIKey: DUOHXNYNLVLLFX-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.36
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCCCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CCCCCCCCC)CC4)CC3)CC2)CC1.

What is the InChIKey of 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?

The InChIKey is DUOHXNYNLVLLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H86F4S/c1-3-5-7-9-11-13-15-17-41-19-27-45(28-20-41)47-31-23-43(24-32-47)39-49-53(37-35-51(57)55(49)59)61-54-38-36-52(58)56(60)50(54)40-44-25-33-48(34-26-44)46-29-21-42(22-30-46)18-16-14-12-10-8-6-4-2/h35-48,53-54H,3-34H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 867.36 g/mol, XLogP of 19.26, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 141168978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).