2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene

C34H19F7 — CID 134375965

About 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene

2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene (PubChem CID 134375965) has the molecular formula C34H19F7 and a molecular weight of 560.51 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
• PubChem CID: 134375965
• Molecular Formula: C34H19F7
• Molecular Weight: 560.51 g/mol
• Exact Mass: 560.14
• IUPAC Name: 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene
• SMILES: Cc1ccc(-c2ccc(-c3cc(C)c(C#Cc4cc(F)c(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C34H19F7/c1-18-3-7-25(28(36)11-18)21-5-9-26(30(38)15-21)23-12-19(2)24(29(37)17-23)8-4-20-13-32(40)34(33(41)14-20)22-6-10-27(35)31(39)16-22/h3,5-7,9-17H,1-2H3
• InChIKey: SMLYODJVMIDADA-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene?

The IUPAC name of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene (CID 134375965) is 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene.

What is the SMILES notation for 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene?

The canonical SMILES for 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene is Cc1ccc(-c2ccc(-c3cc(C)c(C#Cc4cc(F)c(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene?

The InChIKey is SMLYODJVMIDADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19F7/c1-18-3-7-25(28(36)11-18)21-5-9-26(30(38)15-21)23-12-19(2)24(29(37)17-23)8-4-20-13-32(40)34(33(41)14-20)22-6-10-27(35)31(39)16-22/h3,5-7,9-17H,1-2H3.

What are the key properties of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene?

2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene has a molecular weight of 560.51 g/mol, XLogP of 9.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-methylphenyl)phenyl]-6-methylphenyl]ethynyl]benzene is sourced from PubChem (CID 134375965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).