2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene

C44H55F3 — CID 67739266

About 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene

2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene (PubChem CID 67739266) has the molecular formula C44H55F3 and a molecular weight of 640.92 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
• PubChem CID: 67739266
• Molecular Formula: C44H55F3
• Molecular Weight: 640.92 g/mol
• Exact Mass: 640.43
• IUPAC Name: 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
• SMILES: C/C=C/CCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCCCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C44H55F3/c1-3-5-7-8-9-10-12-14-38-27-30-41(44(47)43(38)46)37-25-23-36(24-26-37)40-29-28-39(31-42(40)45)35-21-19-34(20-22-35)33-17-15-32(16-18-33)13-11-6-4-2/h4,6,21,23-34H,3,5,7-20,22H2,1-2H3/b6-4+
• InChIKey: KHIOHKBPWMWQLU-GQCTYLIASA-N
• XLogP: 14.08
• TPSA: 0.00 Ų
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.92
LogP ≤ 5	14.08
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-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene?

The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene (CID 67739266) is 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene?

The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene is C/C=C/CCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCCCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1.

What is the InChIKey of 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene?

The InChIKey is KHIOHKBPWMWQLU-GQCTYLIASA-N. The full InChI is InChI=1S/C44H55F3/c1-3-5-7-8-9-10-12-14-38-27-30-41(44(47)43(38)46)37-25-23-36(24-26-37)40-29-28-39(31-42(40)45)35-21-19-34(20-22-35)33-17-15-32(16-18-33)13-11-6-4-2/h4,6,21,23-34H,3,5,7-20,22H2,1-2H3/b6-4+.

What are the key properties of 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene?

2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene has a molecular weight of 640.92 g/mol, XLogP of 14.08, 15 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-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene is sourced from PubChem (CID 67739266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).