(2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane

C28H2BF17O2 — CID 141045146

About (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane

(2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane (PubChem CID 141045146) has the molecular formula C28H2BF17O2 and a molecular weight of 704.10 g/mol. Its IUPAC name is (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane.

Molecular Properties

• Compound Name: (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane
• PubChem CID: 141045146
• Molecular Formula: C28H2BF17O2
• Molecular Weight: 704.10 g/mol
• Exact Mass: 703.99
• IUPAC Name: (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane
• SMILES: Fc1cc(F)c(F)c(OB(Oc2c(F)c(F)c3c(F)c(F)c4c(F)c(F)c(F)c5c(F)c(F)c2c3c45)c2c(F)c(F)c(F)c(F)c2F)c1
• InChI: InChI=1S/C28H2BF17O2/c30-3-1-4(31)13(32)5(2-3)47-29(12-21(40)24(43)26(45)25(44)22(12)41)48-28-11-7-6-8(14(33)15(34)10(7)19(38)27(28)46)17(36)23(42)18(37)9(6)16(35)20(11)39/h1-2H
• InChIKey: JBIDWSODDWDBDX-UHFFFAOYSA-N
• XLogP: 8.80
• 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	704.10
LogP ≤ 5	8.80
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 (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane?

The IUPAC name of (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane (CID 141045146) is (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane.

What is the SMILES notation for (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane?

The canonical SMILES for (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane is Fc1cc(F)c(F)c(OB(Oc2c(F)c(F)c3c(F)c(F)c4c(F)c(F)c(F)c5c(F)c(F)c2c3c45)c2c(F)c(F)c(F)c(F)c2F)c1.

What is the InChIKey of (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane?

The InChIKey is JBIDWSODDWDBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H2BF17O2/c30-3-1-4(31)13(32)5(2-3)47-29(12-21(40)24(43)26(45)25(44)22(12)41)48-28-11-7-6-8(14(33)15(34)10(7)19(38)27(28)46)17(36)23(42)18(37)9(6)16(35)20(11)39/h1-2H.

What are the key properties of (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane?

(2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane has a molecular weight of 704.10 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,6-pentafluorophenyl)-(2,3,5-trifluorophenoxy)borane is sourced from PubChem (CID 141045146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).