cis-(3R,5S)-3-ethyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane

C34H12BF20OP — CID 139160060

About cis-(3R,5S)-3-ethyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane

cis-(3R,5S)-3-ethyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane (PubChem CID 139160060) has the molecular formula C34H12BF20OP and a molecular weight of 858.21 g/mol. Its IUPAC name is cis-(3R,5S)-3-ethyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane.

Molecular Properties

• Compound Name: cis-(3R,5S)-3-ethyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane
• PubChem CID: 139160060
• Molecular Formula: C34H12BF20OP
• Molecular Weight: 858.21 g/mol
• Exact Mass: 858.04
• IUPAC Name: cis-(3R,5S)-3-ethyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane
• SMILES: CC[C@H]1[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/C34H12BF20OP/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/h3-7,9,34H,2H2,1H3/t9-,34-/m0/s1
• InChIKey: CSWNBFQCXYHNQO-DNTOBNRSSA-N
• XLogP: 9.24
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.21
LogP ≤ 5	9.24
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 cis-(3R,5S)-3-ethyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane?

The IUPAC name of cis-(3R,5S)-3-ethyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane (CID 139160060) is cis-(3R,5S)-3-ethyl-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 cis-(3R,5S)-3-ethyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane?

The canonical SMILES for cis-(3R,5S)-3-ethyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane is CC[C@H]1[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 cis-(3R,5S)-3-ethyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane?

The InChIKey is CSWNBFQCXYHNQO-DNTOBNRSSA-N. The full InChI is InChI=1S/C34H12BF20OP/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/h3-7,9,34H,2H2,1H3/t9-,34-/m0/s1.

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

cis-(3R,5S)-3-ethyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane has a molecular weight of 858.21 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(3R,5S)-3-ethyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-1-oxa-4-phosphonia-2-boranuidacyclopentane is sourced from PubChem (CID 139160060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).