1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene

C41H50F4 — CID 77345564

About 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene

1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene (PubChem CID 77345564) has the molecular formula C41H50F4 and a molecular weight of 618.84 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

• Compound Name: 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene
• PubChem CID: 77345564
• Molecular Formula: C41H50F4
• Molecular Weight: 618.84 g/mol
• Exact Mass: 618.38
• IUPAC Name: 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene
• SMILES: CC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C41H50F4/c1-3-5-7-9-11-34-24-25-35(39(43)38(34)42)32-20-22-33(23-21-32)37-27-26-36(40(44)41(37)45)31-18-16-30(17-19-31)29-14-12-28(13-15-29)10-8-6-4-2/h4,6,20-31H,3,5,7-19H2,1-2H3
• InChIKey: LVVDVVRPSCJVHG-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.84
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene?

The IUPAC name of 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene (CID 77345564) is 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene.

What is the SMILES notation for 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene?

The canonical SMILES for 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene is CC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.

What is the InChIKey of 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene?

The InChIKey is LVVDVVRPSCJVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50F4/c1-3-5-7-9-11-34-24-25-35(39(43)38(34)42)32-20-22-33(23-21-32)37-27-26-36(40(44)41(37)45)31-18-16-30(17-19-31)29-14-12-28(13-15-29)10-8-6-4-2/h4,6,20-31H,3,5,7-19H2,1-2H3.

What are the key properties of 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene?

1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene has a molecular weight of 618.84 g/mol, XLogP of 13.14, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 77345564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).