(1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane

C42H19B2F20OP — CID 139186825

IUPAC(1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane
SMILESC[C@H]1C[P+](c2ccccc2)(c2ccccc2)[C@@H]2[C@@H]1[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[O+]1[C@@H](c3c(F)c(F)c(F)c(F)c3F)[B@-]21c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C42H19B2F20OP/c1-13-12-66(14-8-4-2-5-9-14,15-10-6-3-7-11-15)42-17(13)43(18-23(47)31(55)38(62)32(56)24(18)48,19-25(49)33(57)39(63)34(58)26(19)50)65-41(16-21(45)29(53)37(61)30(54)22(16)46)44(42,65)20-27(51)35(59)40(64)36(60)28(20)52/h2-11,13,17,41-42H,12H2,1H3/t13-,17+,41-,42+,44+/m0/s1
InChIKeyNVFXFBLKAXSHPT-GEQVUUJJSA-N
MW972.17 g/mol
LogP9.84
Rot. Bonds6

About (1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane

(1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane (PubChem CID 139186825) has the molecular formula C42H19B2F20OP and a molecular weight of 972.17 g/mol. Its IUPAC name is (1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane.

Molecular Properties

Compound Name(1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane
PubChem CID139186825
Molecular FormulaC42H19B2F20OP
Molecular Weight972.17 g/mol
Exact Mass972.10
IUPAC Name(1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane
SMILESC[C@H]1C[P+](c2ccccc2)(c2ccccc2)[C@@H]2[C@@H]1[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[O+]1[C@@H](c3c(F)c(F)c(F)c(F)c3F)[B@-]21c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C42H19B2F20OP/c1-13-12-66(14-8-4-2-5-9-14,15-10-6-3-7-11-15)42-17(13)43(18-23(47)31(55)38(62)32(56)24(18)48,19-25(49)33(57)39(63)34(58)26(19)50)65-41(16-21(45)29(53)37(61)30(54)22(16)46)44(42,65)20-27(51)35(59)40(64)36(60)28(20)52/h2-11,13,17,41-42H,12H2,1H3/t13-,17+,41-,42+,44+/m0/s1
InChIKeyNVFXFBLKAXSHPT-GEQVUUJJSA-N
XLogP9.84
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.17
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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'}

Analyze (1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane?
The IUPAC name of (1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane (CID 139186825) is (1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane.
What is the SMILES notation for (1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane?
The canonical SMILES for (1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane is C[C@H]1C[P+](c2ccccc2)(c2ccccc2)[C@@H]2[C@@H]1[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[O+]1[C@@H](c3c(F)c(F)c(F)c(F)c3F)[B@-]21c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane?
The InChIKey is NVFXFBLKAXSHPT-GEQVUUJJSA-N. The full InChI is InChI=1S/C42H19B2F20OP/c1-13-12-66(14-8-4-2-5-9-14,15-10-6-3-7-11-15)42-17(13)43(18-23(47)31(55)38(62)32(56)24(18)48,19-25(49)33(57)39(63)34(58)26(19)50)65-41(16-21(45)29(53)37(61)30(54)22(16)46)44(42,65)20-27(51)35(59)40(64)36(60)28(20)52/h2-11,13,17,41-42H,12H2,1H3/t13-,17+,41-,42+,44+/m0/s1.
What are the key properties of (1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane?
(1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane has a molecular weight of 972.17 g/mol, XLogP of 9.84, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6R,7R)-7-methyl-2,3,5,5-tetrakis(2,3,4,5,6-pentafluorophenyl)-9,9-diphenyl-4-oxonia-9-phosphonia-2,5-diboranuidatricyclo[4.3.0.02,4]nonane is sourced from PubChem (CID 139186825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).