2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene

C80H88F6 — CID 91519277

About 2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene

2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene (PubChem CID 91519277) has the molecular formula C80H88F6 and a molecular weight of 1163.57 g/mol. Its IUPAC name is 2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
• PubChem CID: 91519277
• Molecular Formula: C80H88F6
• Molecular Weight: 1163.57 g/mol
• Exact Mass: 1162.68
• IUPAC Name: 2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3ccc(C)c(F)c3F)cc2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)c(F)c3F)cc2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2F)cc1
• InChI: InChI=1S/2C28H32F2.C24H24F2/c1-3-5-7-9-21-11-15-23(16-12-21)25-19-20-26(28(30)27(25)29)24-17-13-22(14-18-24)10-8-6-4-2;1-3-5-7-9-21-11-13-22(14-12-21)23-15-17-24(18-16-23)26-20-19-25(10-8-6-4-2)27(29)28(26)30;1-3-4-5-6-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-7-17(2)23(25)24(22)26/h2*11-20H,3-10H2,1-2H3;7-16H,3-6H2,1-2H3
• InChIKey: HTMJELHCQFQMBA-UHFFFAOYSA-N
• XLogP: 24.87
• TPSA: 0.00 Ų
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.57
LogP ≤ 5	24.87
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 2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene?

The IUPAC name of 2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene (CID 91519277) is 2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene.

What is the SMILES notation for 2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene?

The canonical SMILES for 2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3ccc(C)c(F)c3F)cc2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)c(F)c3F)cc2)cc1.CCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2F)cc1.

What is the InChIKey of 2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene?

The InChIKey is HTMJELHCQFQMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H32F2.C24H24F2/c1-3-5-7-9-21-11-15-23(16-12-21)25-19-20-26(28(30)27(25)29)24-17-13-22(14-18-24)10-8-6-4-2;1-3-5-7-9-21-11-13-22(14-12-21)23-15-17-24(18-16-23)26-20-19-25(10-8-6-4-2)27(29)28(26)30;1-3-4-5-6-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-7-17(2)23(25)24(22)26/h2*11-20H,3-10H2,1-2H3;7-16H,3-6H2,1-2H3.

What are the key properties of 2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene?

2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 1163.57 g/mol, XLogP of 24.87, 26 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-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 91519277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).