5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene

C39H46F2 — CID 144502251

About 5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene

5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene (PubChem CID 144502251) has the molecular formula C39H46F2 and a molecular weight of 552.79 g/mol. Its IUPAC name is 5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene.

Molecular Properties

• Compound Name: 5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene
• PubChem CID: 144502251
• Molecular Formula: C39H46F2
• Molecular Weight: 552.79 g/mol
• Exact Mass: 552.36
• IUPAC Name: 5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene
• SMILES: Cc1cc(-c2c(C)cc(F)cc2C)cc(C)c1CCCCCCCc1c(C)cc(-c2c(C)cc(F)cc2C)cc1C
• InChI: InChI=1S/C39H46F2/c1-24-16-32(38-28(5)20-34(40)21-29(38)6)17-25(2)36(24)14-12-10-9-11-13-15-37-26(3)18-33(19-27(37)4)39-30(7)22-35(41)23-31(39)8/h16-23H,9-15H2,1-8H3
• InChIKey: XTJYZHSKVWMJCW-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.79
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene?

The IUPAC name of 5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene (CID 144502251) is 5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene.

What is the SMILES notation for 5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene?

The canonical SMILES for 5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene is Cc1cc(-c2c(C)cc(F)cc2C)cc(C)c1CCCCCCCc1c(C)cc(-c2c(C)cc(F)cc2C)cc1C.

What is the InChIKey of 5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene?

The InChIKey is XTJYZHSKVWMJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F2/c1-24-16-32(38-28(5)20-34(40)21-29(38)6)17-25(2)36(24)14-12-10-9-11-13-15-37-26(3)18-33(19-27(37)4)39-30(7)22-35(41)23-31(39)8/h16-23H,9-15H2,1-8H3.

What are the key properties of 5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene?

5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene has a molecular weight of 552.79 g/mol, XLogP of 11.50, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene is sourced from PubChem (CID 144502251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).