trans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane

C34H12BF20OP — CID 139160058

IUPACtrans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane
SMILESC[C@@H]1C[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
InChIInChI=1S/C34H12BF20OP/c1-8-7-35(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(9-5-3-2-4-6-9)57(8,32-28(52)24(48)22(46)25(49)29(32)53)33-30(54)26(50)23(47)27(51)31(33)55/h2-6,8,34H,7H2,1H3/t8-,34-/m1/s1
InChIKeyFIOYVTGTZVNSAJ-UPJQFLLNSA-N
MW858.21 g/mol
LogP9.31
Rot. Bonds5

About trans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane

trans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane (PubChem CID 139160058) has the molecular formula C34H12BF20OP and a molecular weight of 858.21 g/mol. Its IUPAC name is trans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane.

Molecular Properties

Compound Nametrans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane
PubChem CID139160058
Molecular FormulaC34H12BF20OP
Molecular Weight858.21 g/mol
Exact Mass858.04
IUPAC Nametrans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane
SMILESC[C@@H]1C[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
InChIInChI=1S/C34H12BF20OP/c1-8-7-35(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(9-5-3-2-4-6-9)57(8,32-28(52)24(48)22(46)25(49)29(32)53)33-30(54)26(50)23(47)27(51)31(33)55/h2-6,8,34H,7H2,1H3/t8-,34-/m1/s1
InChIKeyFIOYVTGTZVNSAJ-UPJQFLLNSA-N
XLogP9.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.21
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of trans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane?
The IUPAC name of trans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane (CID 139160058) is trans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane.
What is the SMILES notation for trans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane?
The canonical SMILES for trans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane is C[C@@H]1C[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 trans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane?
The InChIKey is FIOYVTGTZVNSAJ-UPJQFLLNSA-N. The full InChI is InChI=1S/C34H12BF20OP/c1-8-7-35(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(9-5-3-2-4-6-9)57(8,32-28(52)24(48)22(46)25(49)29(32)53)33-30(54)26(50)23(47)27(51)31(33)55/h2-6,8,34H,7H2,1H3/t8-,34-/m1/s1.
What are the key properties of trans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane?
trans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane has a molecular weight of 858.21 g/mol, XLogP of 9.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4R,6R)-4-methyl-2,2,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1-oxa-5-phosphonia-2-boranuidacyclohexane is sourced from PubChem (CID 139160058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).