(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid

C23H5BF12O2 — CID 141042425

About (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid

(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid (PubChem CID 141042425) has the molecular formula C23H5BF12O2 and a molecular weight of 552.08 g/mol. Its IUPAC name is (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid.

Molecular Properties

• Compound Name: (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid
• PubChem CID: 141042425
• Molecular Formula: C23H5BF12O2
• Molecular Weight: 552.08 g/mol
• Exact Mass: 552.02
• IUPAC Name: (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid
• SMILES: OB(Oc1c(F)c(F)c(F)c2c1C(F)(F)c1c(F)c(F)c(F)c(F)c1-2)c1ccc(F)c2c(F)c(F)ccc12
• InChI: InChI=1S/C23H5BF12O2/c25-7-4-2-6(5-1-3-8(26)14(27)9(5)7)24(37)38-22-13-11(16(29)19(32)21(22)34)10-12(23(13,35)36)17(30)20(33)18(31)15(10)28/h1-4,37H
• InChIKey: KKGDIYIIUANYQI-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
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 (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid?

The IUPAC name of (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid (CID 141042425) is (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid.

What is the SMILES notation for (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid?

The canonical SMILES for (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid is OB(Oc1c(F)c(F)c(F)c2c1C(F)(F)c1c(F)c(F)c(F)c(F)c1-2)c1ccc(F)c2c(F)c(F)ccc12.

What is the InChIKey of (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid?

The InChIKey is KKGDIYIIUANYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H5BF12O2/c25-7-4-2-6(5-1-3-8(26)14(27)9(5)7)24(37)38-22-13-11(16(29)19(32)21(22)34)10-12(23(13,35)36)17(30)20(33)18(31)15(10)28/h1-4,37H.

What are the key properties of (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid?

(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid has a molecular weight of 552.08 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)oxy-(4,5,6-trifluoronaphthalen-1-yl)borinic acid is sourced from PubChem (CID 141042425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).