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

C52H78F4S — CID 141168979

About 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

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 (PubChem CID 141168979) has the molecular formula C52H78F4S and a molecular weight of 811.25 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 141168979
• Molecular Formula: C52H78F4S
• Molecular Weight: 811.25 g/mol
• Exact Mass: 810.58
• IUPAC Name: 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
• SMILES: CCCCCCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CCCCCCC)CC4)CC3)CC2)CC1
• InChI: InChI=1S/C52H78F4S/c1-3-5-7-9-11-13-37-15-23-41(24-16-37)43-27-19-39(20-28-43)35-45-49(33-31-47(53)51(45)55)57-50-34-32-48(54)52(56)46(50)36-40-21-29-44(30-22-40)42-25-17-38(18-26-42)14-12-10-8-6-4-2/h31-44,49-50H,3-30H2,1-2H3
• InChIKey: SOEASCGKHYXRHY-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.25
LogP ≤ 5	17.70
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-heptylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-heptylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CCCCCCC)CC4)CC3)CC2)CC1.

What is the InChIKey of 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?

The InChIKey is SOEASCGKHYXRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78F4S/c1-3-5-7-9-11-13-37-15-23-41(24-16-37)43-27-19-39(20-28-43)35-45-49(33-31-47(53)51(45)55)57-50-34-32-48(54)52(56)46(50)36-40-21-29-44(30-22-40)42-25-17-38(18-26-42)14-12-10-8-6-4-2/h31-44,49-50H,3-30H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 811.25 g/mol, XLogP of 17.70, 18 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-heptylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-heptylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene is sourced from PubChem (CID 141168979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).