(5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate

C26H9BF10O3 — CID 139978246

About (5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate

(5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate (PubChem CID 139978246) has the molecular formula C26H9BF10O3 and a molecular weight of 570.15 g/mol. Its IUPAC name is (5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate.

Molecular Properties

• Compound Name: (5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate
• PubChem CID: 139978246
• Molecular Formula: C26H9BF10O3
• Molecular Weight: 570.15 g/mol
• Exact Mass: 570.05
• IUPAC Name: (5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate
• SMILES: Fc1cc(F)c2c(F)ccc(OB(Oc3ccc(F)c(F)c3F)Oc3cccc4c(F)c(F)c(F)c(F)c34)c2c1
• InChI: InChI=1S/C26H9BF10O3/c28-10-8-12-16(6-4-13(29)19(12)15(31)9-10)38-27(40-18-7-5-14(30)22(33)23(18)34)39-17-3-1-2-11-20(17)24(35)26(37)25(36)21(11)32/h1-9H
• InChIKey: RZXBDFLEIOQYRH-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.15
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate?

The IUPAC name of (5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate (CID 139978246) is (5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate.

What is the SMILES notation for (5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate?

The canonical SMILES for (5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate is Fc1cc(F)c2c(F)ccc(OB(Oc3ccc(F)c(F)c3F)Oc3cccc4c(F)c(F)c(F)c(F)c34)c2c1.

What is the InChIKey of (5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate?

The InChIKey is RZXBDFLEIOQYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H9BF10O3/c28-10-8-12-16(6-4-13(29)19(12)15(31)9-10)38-27(40-18-7-5-14(30)22(33)23(18)34)39-17-3-1-2-11-20(17)24(35)26(37)25(36)21(11)32/h1-9H.

What are the key properties of (5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate?

(5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate has a molecular weight of 570.15 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5,6,7,8-tetrafluoronaphthalen-1-yl) (4,5,7-trifluoronaphthalen-1-yl) (2,3,4-trifluorophenyl) borate is sourced from PubChem (CID 139978246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).