2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene

C36H41F3 — CID 77343709

About 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene

2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene (PubChem CID 77343709) has the molecular formula C36H41F3 and a molecular weight of 530.72 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene
• PubChem CID: 77343709
• Molecular Formula: C36H41F3
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.32
• IUPAC Name: 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene
• SMILES: CC=CC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)c(F)c2)CC1
• InChI: InChI=1S/C36H41F3/c1-3-5-6-7-8-9-10-12-30-21-24-33(36(39)35(30)38)29-19-17-28(18-20-29)32-23-22-31(25-34(32)37)27-15-13-26(11-4-2)14-16-27/h4,11,15,17-26H,3,5-10,12-14,16H2,1-2H3
• InChIKey: CWEIZPHGSPXYEJ-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	11.49
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-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene?

The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene (CID 77343709) is 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene?

The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene is CC=CC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)c(F)c2)CC1.

What is the InChIKey of 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene?

The InChIKey is CWEIZPHGSPXYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3/c1-3-5-6-7-8-9-10-12-30-21-24-33(36(39)35(30)38)29-19-17-28(18-20-29)32-23-22-31(25-34(32)37)27-15-13-26(11-4-2)14-16-27/h4,11,15,17-26H,3,5-10,12-14,16H2,1-2H3.

What are the key properties of 2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene?

2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene has a molecular weight of 530.72 g/mol, XLogP of 11.49, 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-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene is sourced from PubChem (CID 77343709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).