(3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane

C34H10BF20OP — CID 139098294

About (3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane

(3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane (PubChem CID 139098294) has the molecular formula C34H10BF20OP and a molecular weight of 856.20 g/mol. Its IUPAC name is (3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane.

Molecular Properties

• Compound Name: (3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane
• PubChem CID: 139098294
• Molecular Formula: C34H10BF20OP
• Molecular Weight: 856.20 g/mol
• Exact Mass: 856.02
• IUPAC Name: (3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane
• SMILES: C/C=C1/[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)O[C@@H](c2ccccc2)[P+]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C34H10BF20OP/c1-2-9-35(10-12(36)16(40)20(44)17(41)13(10)37,11-14(38)18(42)21(45)19(43)15(11)39)56-34(8-6-4-3-5-7-8)57(9,32-28(52)24(48)22(46)25(49)29(32)53)33-30(54)26(50)23(47)27(51)31(33)55/h2-7,34H,1H3/b9-2-/t34-/m1/s1
• InChIKey: RJEUPCPECUAQNW-AYKNZTMGSA-N
• XLogP: 9.37
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.20
LogP ≤ 5	9.37
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 (3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane?

The IUPAC name of (3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane (CID 139098294) is (3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane.

What is the SMILES notation for (3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane?

The canonical SMILES for (3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane is C/C=C1/[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)O[C@@H](c2ccccc2)[P+]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane?

The InChIKey is RJEUPCPECUAQNW-AYKNZTMGSA-N. The full InChI is InChI=1S/C34H10BF20OP/c1-2-9-35(10-12(36)16(40)20(44)17(41)13(10)37,11-14(38)18(42)21(45)19(43)15(11)39)56-34(8-6-4-3-5-7-8)57(9,32-28(52)24(48)22(46)25(49)29(32)53)33-30(54)26(50)23(47)27(51)31(33)55/h2-7,34H,1H3/b9-2-/t34-/m1/s1.

What are the key properties of (3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane?

(3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane has a molecular weight of 856.20 g/mol, XLogP of 9.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5R)-3-ethylidene-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane is sourced from PubChem (CID 139098294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).