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

C48H70F4S — CID 141168972

About 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

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 (PubChem CID 141168972) has the molecular formula C48H70F4S and a molecular weight of 755.15 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 141168972
• Molecular Formula: C48H70F4S
• Molecular Weight: 755.15 g/mol
• Exact Mass: 754.51
• IUPAC Name: 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
• SMILES: CCCCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CCCCC)CC4)CC3)CC2)CC1
• InChI: InChI=1S/C48H70F4S/c1-3-5-7-9-33-11-19-37(20-12-33)39-23-15-35(16-24-39)31-41-45(29-27-43(49)47(41)51)53-46-30-28-44(50)48(52)42(46)32-36-17-25-40(26-18-36)38-21-13-34(14-22-38)10-8-6-4-2/h27-40,45-46H,3-26H2,1-2H3
• InChIKey: ZFNQIYMZVVMSGD-UHFFFAOYSA-N
• XLogP: 16.14
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.15
LogP ≤ 5	16.14
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-pentylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-pentylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CCCCC)CC4)CC3)CC2)CC1.

What is the InChIKey of 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?

The InChIKey is ZFNQIYMZVVMSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70F4S/c1-3-5-7-9-33-11-19-37(20-12-33)39-23-15-35(16-24-39)31-41-45(29-27-43(49)47(41)51)53-46-30-28-44(50)48(52)42(46)32-36-17-25-40(26-18-36)38-21-13-34(14-22-38)10-8-6-4-2/h27-40,45-46H,3-26H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 755.15 g/mol, XLogP of 16.14, 14 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-pentylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-pentylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene is sourced from PubChem (CID 141168972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).