(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane

C30H8BF13O2 — CID 141042720

About (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane

(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane (PubChem CID 141042720) has the molecular formula C30H8BF13O2 and a molecular weight of 658.18 g/mol. Its IUPAC name is (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane.

Molecular Properties

• Compound Name: (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane
• PubChem CID: 141042720
• Molecular Formula: C30H8BF13O2
• Molecular Weight: 658.18 g/mol
• Exact Mass: 658.04
• IUPAC Name: (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane
• SMILES: Fc1ccc2c(OB(Oc3ccc(F)c4c(F)c(F)ccc34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)ccc(F)c2c1F
• InChI: InChI=1S/C30H8BF13O2/c32-11-5-7-15(9-1-3-13(34)22(36)17(9)11)45-31(46-16-8-6-12(33)18-10(16)2-4-14(35)23(18)37)21-19-20(25(39)28(42)27(21)41)26(40)30(44)29(43)24(19)38/h1-8H
• InChIKey: GXRBBFQNHZXEIJ-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.18
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane?

The IUPAC name of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane (CID 141042720) is (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane.

What is the SMILES notation for (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane?

The canonical SMILES for (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane is Fc1ccc2c(OB(Oc3ccc(F)c4c(F)c(F)ccc34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)ccc(F)c2c1F.

What is the InChIKey of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane?

The InChIKey is GXRBBFQNHZXEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H8BF13O2/c32-11-5-7-15(9-1-3-13(34)22(36)17(9)11)45-31(46-16-8-6-12(33)18-10(16)2-4-14(35)23(18)37)21-19-20(25(39)28(42)27(21)41)26(40)30(44)29(43)24(19)38/h1-8H.

What are the key properties of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane?

(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane has a molecular weight of 658.18 g/mol, XLogP of 8.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(4,5,6-trifluoronaphthalen-1-yl)oxy]borane is sourced from PubChem (CID 141042720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).