(4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane

C32H13BF10 — CID 141042499

About (4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane

(4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane (PubChem CID 141042499) has the molecular formula C32H13BF10 and a molecular weight of 598.25 g/mol. Its IUPAC name is (4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane.

Molecular Properties

• Compound Name: (4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane
• PubChem CID: 141042499
• Molecular Formula: C32H13BF10
• Molecular Weight: 598.25 g/mol
• Exact Mass: 598.10
• IUPAC Name: (4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane
• SMILES: Fc1cc(F)c(F)c(-c2ccccc2B(c2ccc(F)c3c(F)c(F)ccc23)c2ccc(F)c3c(F)c(F)c(F)cc23)c1
• InChI: InChI=1S/C32H13BF10/c34-14-11-17(29(40)25(38)12-14)15-3-1-2-4-19(15)33(20-6-9-22(35)27-16(20)5-8-24(37)30(27)41)21-7-10-23(36)28-18(21)13-26(39)31(42)32(28)43/h1-13H
• InChIKey: LXCBKSQHCDTEQF-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.25
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane?

The IUPAC name of (4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane (CID 141042499) is (4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane.

What is the SMILES notation for (4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane?

The canonical SMILES for (4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane is Fc1cc(F)c(F)c(-c2ccccc2B(c2ccc(F)c3c(F)c(F)ccc23)c2ccc(F)c3c(F)c(F)c(F)cc23)c1.

What is the InChIKey of (4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane?

The InChIKey is LXCBKSQHCDTEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H13BF10/c34-14-11-17(29(40)25(38)12-14)15-3-1-2-4-19(15)33(20-6-9-22(35)27-16(20)5-8-24(37)30(27)41)21-7-10-23(36)28-18(21)13-26(39)31(42)32(28)43/h1-13H.

What are the key properties of (4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane?

(4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane has a molecular weight of 598.25 g/mol, XLogP of 7.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (4,5,6,7-tetrafluoronaphthalen-1-yl)-(4,5,6-trifluoronaphthalen-1-yl)-[2-(2,3,5-trifluorophenyl)phenyl]borane is sourced from PubChem (CID 141042499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).