2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane

C38H36BF12OP — CID 164678164

About 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane

2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane (PubChem CID 164678164) has the molecular formula C38H36BF12OP and a molecular weight of 778.47 g/mol. Its IUPAC name is 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane.

Molecular Properties

• Compound Name: 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane
• PubChem CID: 164678164
• Molecular Formula: C38H36BF12OP
• Molecular Weight: 778.47 g/mol
• Exact Mass: 778.24
• IUPAC Name: 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane
• SMILES: CC(C)(C)[P+]1(C(C)(C)C)C[B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H36BF12OP/c1-32(2,3)53(33(4,5)6)23-39(30-19-26(35(40,41)42)17-27(20-30)36(43,44)45,31-21-28(37(46,47)48)18-29(22-31)38(49,50)51)52-34(53,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-22H,23H2,1-6H3
• InChIKey: UGXJHZHIUHRFMZ-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.47
LogP ≤ 5	11.91
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'}

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane?

The IUPAC name of 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane (CID 164678164) is 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane.

What is the SMILES notation for 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane?

The canonical SMILES for 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane is CC(C)(C)[P+]1(C(C)(C)C)C[B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1(c1ccccc1)c1ccccc1.

What is the InChIKey of 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane?

The InChIKey is UGXJHZHIUHRFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36BF12OP/c1-32(2,3)53(33(4,5)6)23-39(30-19-26(35(40,41)42)17-27(20-30)36(43,44)45,31-21-28(37(46,47)48)18-29(22-31)38(49,50)51)52-34(53,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-22H,23H2,1-6H3.

What are the key properties of 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane?

2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane has a molecular weight of 778.47 g/mol, XLogP of 11.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-4,4-ditert-butyl-5,5-diphenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane is sourced from PubChem (CID 164678164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).