2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene

C41H49F3 — CID 77345743

About 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene (PubChem CID 77345743) has the molecular formula C41H49F3 and a molecular weight of 598.84 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene
• PubChem CID: 77345743
• Molecular Formula: C41H49F3
• Molecular Weight: 598.84 g/mol
• Exact Mass: 598.38
• IUPAC Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene
• SMILES: CCC=CCCc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F
• InChI: InChI=1S/C41H49F3/c1-3-5-7-9-11-35-24-27-38(41(44)40(35)43)34-22-18-32(19-23-34)36-25-26-37(39(42)28-36)33-20-16-31(17-21-33)30-14-12-29(13-15-30)10-8-6-4-2/h5,7,18-20,22-31H,3-4,6,8-17,21H2,1-2H3
• InChIKey: NOBPKMKWKRBVGY-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.84
LogP ≤ 5	12.91
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 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene?

The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene (CID 77345743) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene?

The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene is CCC=CCCc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F.

What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene?

The InChIKey is NOBPKMKWKRBVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F3/c1-3-5-7-9-11-35-24-27-38(41(44)40(35)43)34-22-18-32(19-23-34)36-25-26-37(39(42)28-36)33-20-16-31(17-21-33)30-14-12-29(13-15-30)10-8-6-4-2/h5,7,18-20,22-31H,3-4,6,8-17,21H2,1-2H3.

What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene?

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene has a molecular weight of 598.84 g/mol, XLogP of 12.91, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene is sourced from PubChem (CID 77345743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).