1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene

C36H40F4 — CID 67731943

About 1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene

1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene (PubChem CID 67731943) has the molecular formula C36H40F4 and a molecular weight of 548.71 g/mol. Its IUPAC name is 1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
• PubChem CID: 67731943
• Molecular Formula: C36H40F4
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.31
• IUPAC Name: 1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
• SMILES: C=CC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCCCCCC)c(F)c4F)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C36H40F4/c1-3-5-6-7-8-9-10-11-12-29-21-22-30(34(38)33(29)37)27-17-19-28(20-18-27)32-24-23-31(35(39)36(32)40)26-15-13-25(4-2)14-16-26/h4,15,17-25H,2-3,5-14,16H2,1H3
• InChIKey: GBUONSIQIXCMGC-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 0.00 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	11.63
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-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene?

The IUPAC name of 1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene (CID 67731943) is 1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene?

The canonical SMILES for 1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene is C=CC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCCCCCC)c(F)c4F)cc3)c(F)c2F)CC1.

What is the InChIKey of 1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene?

The InChIKey is GBUONSIQIXCMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F4/c1-3-5-6-7-8-9-10-11-12-29-21-22-30(34(38)33(29)37)27-17-19-28(20-18-27)32-24-23-31(35(39)36(32)40)26-15-13-25(4-2)14-16-26/h4,15,17-25H,2-3,5-14,16H2,1H3.

What are the key properties of 1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene?

1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene has a molecular weight of 548.71 g/mol, XLogP of 11.63, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 67731943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).