(2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane

C32H8BF13O2 — CID 141042633

About (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane

(2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane (PubChem CID 141042633) has the molecular formula C32H8BF13O2 and a molecular weight of 682.20 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane
• PubChem CID: 141042633
• Molecular Formula: C32H8BF13O2
• Molecular Weight: 682.20 g/mol
• Exact Mass: 682.04
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane
• SMILES: Fc1cc(F)c2c(F)ccc(OB(Oc3c(F)c(F)c4c(F)c(F)c5c(F)ccc6ccc3c4c65)c3c(F)c(F)c(F)c(F)c3F)c2c1
• InChI: InChI=1S/C32H8BF13O2/c34-10-7-12-16(6-5-13(35)18(12)15(37)8-10)47-33(22-26(41)28(43)30(45)29(44)27(22)42)48-32-11-3-1-9-2-4-14(36)20-17(9)19(11)21(24(39)23(20)38)25(40)31(32)46/h1-8H
• InChIKey: UIVWNBXJOJDKBH-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.20
LogP ≤ 5	9.40
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane (CID 141042633) is (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane is Fc1cc(F)c2c(F)ccc(OB(Oc3c(F)c(F)c4c(F)c(F)c5c(F)ccc6ccc3c4c65)c3c(F)c(F)c(F)c(F)c3F)c2c1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane?

The InChIKey is UIVWNBXJOJDKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H8BF13O2/c34-10-7-12-16(6-5-13(35)18(12)15(37)8-10)47-33(22-26(41)28(43)30(45)29(44)27(22)42)48-32-11-3-1-9-2-4-14(36)20-17(9)19(11)21(24(39)23(20)38)25(40)31(32)46/h1-8H.

What are the key properties of (2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane?

(2,3,4,5,6-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane has a molecular weight of 682.20 g/mol, XLogP of 9.40, 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-pentafluorophenyl)-(2,3,4,5,6-pentafluoropyren-1-yl)oxy-(4,5,7-trifluoronaphthalen-1-yl)oxyborane is sourced from PubChem (CID 141042633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).