tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium

C44H34BF20OP — CID 139734947

About tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium (PubChem CID 139734947) has the molecular formula C44H34BF20OP and a molecular weight of 1000.50 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium.

Molecular Properties

• Compound Name: tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium
• PubChem CID: 139734947
• Molecular Formula: C44H34BF20OP
• Molecular Weight: 1000.50 g/mol
• Exact Mass: 1000.21
• IUPAC Name: tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium
• SMILES: CC(C)(C)[P+](CC(=O)c1ccccc1)(C(C)(C)C)C(C)(C)C.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
• InChI: InChI=1S/C24BF20.C20H34OP/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;1-18(2,3)22(19(4,5)6,20(7,8)9)15-17(21)16-13-11-10-12-14-16/h;10-14H,15H2,1-9H3/q-1;+1
• InChIKey: BRKMHACZXZNRRE-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.50
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium?

The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium (CID 139734947) is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium.

What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium?

The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium is CC(C)(C)[P+](CC(=O)c1ccccc1)(C(C)(C)C)C(C)(C)C.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.

What is the InChIKey of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium?

The InChIKey is BRKMHACZXZNRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C20H34OP/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;1-18(2,3)22(19(4,5)6,20(7,8)9)15-17(21)16-13-11-10-12-14-16/h;10-14H,15H2,1-9H3/q-1;+1.

What are the key properties of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium?

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium has a molecular weight of 1000.50 g/mol, XLogP of 12.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tritert-butyl(phenacyl)phosphanium is sourced from PubChem (CID 139734947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).