(3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C49H21BF20NO2P — CID 139734305

About (3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

(3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139734305) has the molecular formula C49H21BF20NO2P and a molecular weight of 1077.46 g/mol. Its IUPAC name is (3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139734305
• Molecular Formula: C49H21BF20NO2P
• Molecular Weight: 1077.46 g/mol
• Exact Mass: 1077.11
• IUPAC Name: (3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=[N+]([O-])c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C25H21NO2P.C24BF20/c27-26(28)22-12-10-11-21(19-22)20-29(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33/h1-19H,20H2;/q+1;-1
• InChIKey: BYSOBHSILSNSIG-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 43.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.46
LogP ≤ 5	10.93
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of (3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139734305) is (3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for (3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for (3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=[N+]([O-])c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of (3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is BYSOBHSILSNSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2P.C24BF20/c27-26(28)22-12-10-11-21(19-22)20-29(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33/h1-19H,20H2;/q+1;-1.

What are the key properties of (3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

(3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1077.46 g/mol, XLogP of 10.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3-nitrophenyl)methyl-triphenylphosphanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139734305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).