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

C54H82F4S — CID 141168973

About 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

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 (PubChem CID 141168973) has the molecular formula C54H82F4S and a molecular weight of 839.31 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 141168973
• Molecular Formula: C54H82F4S
• Molecular Weight: 839.31 g/mol
• Exact Mass: 838.61
• IUPAC Name: 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
• SMILES: CCCCCCCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CCCCCCCC)CC4)CC3)CC2)CC1
• InChI: InChI=1S/C54H82F4S/c1-3-5-7-9-11-13-15-39-17-25-43(26-18-39)45-29-21-41(22-30-45)37-47-51(35-33-49(55)53(47)57)59-52-36-34-50(56)54(58)48(52)38-42-23-31-46(32-24-42)44-27-19-40(20-28-44)16-14-12-10-8-6-4-2/h33-46,51-52H,3-32H2,1-2H3
• InChIKey: SZYMBCPASQQJAC-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.31
LogP ≤ 5	18.48
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-octylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-octylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CCCCCCCC)CC4)CC3)CC2)CC1.

What is the InChIKey of 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?

The InChIKey is SZYMBCPASQQJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H82F4S/c1-3-5-7-9-11-13-15-39-17-25-43(26-18-39)45-29-21-41(22-30-45)37-47-51(35-33-49(55)53(47)57)59-52-36-34-50(56)54(58)48(52)38-42-23-31-46(32-24-42)44-27-19-40(20-28-44)16-14-12-10-8-6-4-2/h33-46,51-52H,3-32H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 839.31 g/mol, XLogP of 18.48, 20 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-octylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-octylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene is sourced from PubChem (CID 141168973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).