tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium

C35H13BF20N9OP — CID 139734262

About tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium (PubChem CID 139734262) has the molecular formula C35H13BF20N9OP and a molecular weight of 997.30 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium.

Molecular Properties

• Compound Name: tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium
• PubChem CID: 139734262
• Molecular Formula: C35H13BF20N9OP
• Molecular Weight: 997.30 g/mol
• Exact Mass: 997.08
• IUPAC Name: tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium
• 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.[N-]=[N+]=NC[P+](CN=[N+]=[N-])(CN=[N+]=[N-])CC(=O)c1ccccc1
• InChI: InChI=1S/C24BF20.C11H13N9OP/c26-5-1(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;12-18-15-7-22(8-16-19-13,9-17-20-14)6-11(21)10-4-2-1-3-5-10/h;1-5H,6-9H2/q-1;+1
• InChIKey: ULAZNWKJONWAEQ-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 163.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.30
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium?

The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium (CID 139734262) is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium.

What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium?

The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium 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.[N-]=[N+]=NC[P+](CN=[N+]=[N-])(CN=[N+]=[N-])CC(=O)c1ccccc1.

What is the InChIKey of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium?

The InChIKey is ULAZNWKJONWAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C11H13N9OP/c26-5-1(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;12-18-15-7-22(8-16-19-13,9-17-20-14)6-11(21)10-4-2-1-3-5-10/h;1-5H,6-9H2/q-1;+1.

What are the key properties of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium?

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium has a molecular weight of 997.30 g/mol, XLogP of 10.54, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tris(azidomethyl)-phenacylphosphanium is sourced from PubChem (CID 139734262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).