(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl) (2,3,4,5,6-pentafluorophenyl) (4,5,6-trifluoronaphthalen-1-yl) borate

C26H4BF15O3 — CID 152520108

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

(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl) (2,3,4,5,6-pentafluorophenyl) (4,5,6-trifluoronaphthalen-1-yl) borate (PubChem CID 152520108) has the molecular formula C26H4BF15O3 and a molecular weight of 660.10 g/mol. Its IUPAC name is (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl) (2,3,4,5,6-pentafluorophenyl) (4,5,6-trifluoronaphthalen-1-yl) borate.

Molecular Properties

• Compound Name: (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl) (2,3,4,5,6-pentafluorophenyl) (4,5,6-trifluoronaphthalen-1-yl) borate
• PubChem CID: 152520108
• Molecular Formula: C26H4BF15O3
• Molecular Weight: 660.10 g/mol
• Exact Mass: 660.00
• IUPAC Name: (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl) (2,3,4,5,6-pentafluorophenyl) (4,5,6-trifluoronaphthalen-1-yl) borate
• SMILES: Fc1ccc2c(OB(Oc3c(F)c(F)c(F)c(F)c3F)Oc3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)ccc(F)c2c1F
• InChI: InChI=1S/C26H4BF15O3/c28-6-3-4-8(5-1-2-7(29)12(30)9(5)6)43-27(45-26-23(41)20(38)19(37)21(39)24(26)42)44-25-11-10(14(32)18(36)22(25)40)13(31)16(34)17(35)15(11)33/h1-4H
• InChIKey: YHIPHBWRJAEBKT-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.10
LogP ≤ 5	8.60
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 (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl) (2,3,4,5,6-pentafluorophenyl) (4,5,6-trifluoronaphthalen-1-yl) borate?

The IUPAC name of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl) (2,3,4,5,6-pentafluorophenyl) (4,5,6-trifluoronaphthalen-1-yl) borate (CID 152520108) is (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl) (2,3,4,5,6-pentafluorophenyl) (4,5,6-trifluoronaphthalen-1-yl) borate.

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

The canonical SMILES for (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl) (2,3,4,5,6-pentafluorophenyl) (4,5,6-trifluoronaphthalen-1-yl) borate is Fc1ccc2c(OB(Oc3c(F)c(F)c(F)c(F)c3F)Oc3c(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) (2,3,4,5,6-pentafluorophenyl) (4,5,6-trifluoronaphthalen-1-yl) borate?

The InChIKey is YHIPHBWRJAEBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H4BF15O3/c28-6-3-4-8(5-1-2-7(29)12(30)9(5)6)43-27(45-26-23(41)20(38)19(37)21(39)24(26)42)44-25-11-10(14(32)18(36)22(25)40)13(31)16(34)17(35)15(11)33/h1-4H.

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

(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl) (2,3,4,5,6-pentafluorophenyl) (4,5,6-trifluoronaphthalen-1-yl) borate has a molecular weight of 660.10 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl) (2,3,4,5,6-pentafluorophenyl) (4,5,6-trifluoronaphthalen-1-yl) borate is sourced from PubChem (CID 152520108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).