tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium

C51H30BF24OP — CID 139748315

About tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium

tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium (PubChem CID 139748315) has the molecular formula C51H30BF24OP and a molecular weight of 1156.54 g/mol. Its IUPAC name is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium.

Molecular Properties

• Compound Name: tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium
• PubChem CID: 139748315
• Molecular Formula: C51H30BF24OP
• Molecular Weight: 1156.54 g/mol
• Exact Mass: 1156.17
• IUPAC Name: tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium
• SMILES: FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[PH3+]OC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H12BF24.C19H18OP/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;21-20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-12H;1-15H,21H3/q-1;+1
• InChIKey: RZPKSSMZJDBBOH-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1156.54
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium?

The IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium (CID 139748315) is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium.

What is the SMILES notation for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium?

The canonical SMILES for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[PH3+]OC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium?

The InChIKey is RZPKSSMZJDBBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C19H18OP/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;21-20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-12H;1-15H,21H3/q-1;+1.

What are the key properties of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium?

tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium has a molecular weight of 1156.54 g/mol, XLogP of 15.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trityloxyphosphanium is sourced from PubChem (CID 139748315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).