1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene

C41H48F4 — CID 67740084

About 1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene

1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene (PubChem CID 67740084) has the molecular formula C41H48F4 and a molecular weight of 616.83 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
• PubChem CID: 67740084
• Molecular Formula: C41H48F4
• Molecular Weight: 616.83 g/mol
• Exact Mass: 616.37
• IUPAC Name: 1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
• SMILES: C=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C41H48F4/c1-3-5-6-7-8-9-10-11-34-24-25-35(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(4-2)13-15-29/h4,18,20-30H,2-3,5-17,19H2,1H3
• InChIKey: AUOLZAIJERWKHK-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 0.00 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.83
LogP ≤ 5	13.05
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-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene?

The IUPAC name of 1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene (CID 67740084) is 1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene.

What is the SMILES notation for 1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene?

The canonical SMILES for 1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene is C=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.

What is the InChIKey of 1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene?

The InChIKey is AUOLZAIJERWKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F4/c1-3-5-6-7-8-9-10-11-34-24-25-35(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(4-2)13-15-29/h4,18,20-30H,2-3,5-17,19H2,1H3.

What are the key properties of 1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene?

1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene has a molecular weight of 616.83 g/mol, XLogP of 13.05, 13 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-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene is sourced from PubChem (CID 67740084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).