(1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane

C48H25B2F20OP — CID 139186824

IUPAC(1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane
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+](Cc1ccccc1)[B-]2(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C48H25B2F20OP/c1-19-18-72(21-13-7-3-8-14-21,22-15-9-4-10-16-22)48-23(19)49(24-28(51)36(59)44(67)37(60)29(24)52,25-30(53)38(61)45(68)39(62)31(25)54)71(17-20-11-5-2-6-12-20)50(48,26-32(55)40(63)46(69)41(64)33(26)56)27-34(57)42(65)47(70)43(66)35(27)58/h2-16,19,23,48H,17-18H2,1H3/t19-,23+,48+/m0/s1
InChIKeySJXKFAIOVBJXPI-DZQRMNIESA-N
MW1050.28 g/mol
LogP10.65
Rot. Bonds8

About (1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane

(1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane (PubChem CID 139186824) has the molecular formula C48H25B2F20OP and a molecular weight of 1050.28 g/mol. Its IUPAC name is (1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane.

Molecular Properties

Compound Name(1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane
PubChem CID139186824
Molecular FormulaC48H25B2F20OP
Molecular Weight1050.28 g/mol
Exact Mass1050.15
IUPAC Name(1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane
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+](Cc1ccccc1)[B-]2(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C48H25B2F20OP/c1-19-18-72(21-13-7-3-8-14-21,22-15-9-4-10-16-22)48-23(19)49(24-28(51)36(59)44(67)37(60)29(24)52,25-30(53)38(61)45(68)39(62)31(25)54)71(17-20-11-5-2-6-12-20)50(48,26-32(55)40(63)46(69)41(64)33(26)56)27-34(57)42(65)47(70)43(66)35(27)58/h2-16,19,23,48H,17-18H2,1H3/t19-,23+,48+/m0/s1
InChIKeySJXKFAIOVBJXPI-DZQRMNIESA-N
XLogP10.65
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.28
LogP ≤ 510.65
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 (1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane?
The IUPAC name of (1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane (CID 139186824) is (1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane.
What is the SMILES notation for (1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane?
The canonical SMILES for (1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane 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+](Cc1ccccc1)[B-]2(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane?
The InChIKey is SJXKFAIOVBJXPI-DZQRMNIESA-N. The full InChI is InChI=1S/C48H25B2F20OP/c1-19-18-72(21-13-7-3-8-14-21,22-15-9-4-10-16-22)48-23(19)49(24-28(51)36(59)44(67)37(60)29(24)52,25-30(53)38(61)45(68)39(62)31(25)54)71(17-20-11-5-2-6-12-20)50(48,26-32(55)40(63)46(69)41(64)33(26)56)27-34(57)42(65)47(70)43(66)35(27)58/h2-16,19,23,48H,17-18H2,1H3/t19-,23+,48+/m0/s1.
What are the key properties of (1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane?
(1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane has a molecular weight of 1050.28 g/mol, XLogP of 10.65, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8R)-3-benzyl-8-methyl-2,2,4,4-tetrakis(2,3,4,5,6-pentafluorophenyl)-6,6-diphenyl-3-oxonia-6-phosphonia-2,4-diboranuidabicyclo[3.3.0]octane is sourced from PubChem (CID 139186824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).