(1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane

C44H38BF10OP — CID 139122173

IUPAC(1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane
SMILESCc1cc(C)c([P+]2(c3c(C)cc(C)cc3C)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3[B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)O[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C44H38BF10OP/c1-19-14-21(3)41(22(4)15-19)57(42-23(5)16-20(2)17-24(42)6)43-27-13-12-26(18-27)28(43)45(56-44(57)25-10-8-7-9-11-25,29-31(46)35(50)39(54)36(51)32(29)47)30-33(48)37(52)40(55)38(53)34(30)49/h7-11,14-17,26-28,43-44H,12-13,18H2,1-6H3/t26-,27+,28+,43+,44+/m1/s1
InChIKeyGZCBMIWQOGYBLC-QJEFOTBKSA-N
MW814.55 g/mol
LogP10.55
Rot. Bonds5

About (1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane

(1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane (PubChem CID 139122173) has the molecular formula C44H38BF10OP and a molecular weight of 814.55 g/mol. Its IUPAC name is (1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane.

Molecular Properties

Compound Name(1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane
PubChem CID139122173
Molecular FormulaC44H38BF10OP
Molecular Weight814.55 g/mol
Exact Mass814.26
IUPAC Name(1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane
SMILESCc1cc(C)c([P+]2(c3c(C)cc(C)cc3C)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3[B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)O[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C44H38BF10OP/c1-19-14-21(3)41(22(4)15-19)57(42-23(5)16-20(2)17-24(42)6)43-27-13-12-26(18-27)28(43)45(56-44(57)25-10-8-7-9-11-25,29-31(46)35(50)39(54)36(51)32(29)47)30-33(48)37(52)40(55)38(53)34(30)49/h7-11,14-17,26-28,43-44H,12-13,18H2,1-6H3/t26-,27+,28+,43+,44+/m1/s1
InChIKeyGZCBMIWQOGYBLC-QJEFOTBKSA-N
XLogP10.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.55
LogP ≤ 510.55
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'}

Analyze (1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane?
The IUPAC name of (1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane (CID 139122173) is (1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane.
What is the SMILES notation for (1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane?
The canonical SMILES for (1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane is Cc1cc(C)c([P+]2(c3c(C)cc(C)cc3C)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3[B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)O[C@@H]2c2ccccc2)c(C)c1.
What is the InChIKey of (1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane?
The InChIKey is GZCBMIWQOGYBLC-QJEFOTBKSA-N. The full InChI is InChI=1S/C44H38BF10OP/c1-19-14-21(3)41(22(4)15-19)57(42-23(5)16-20(2)17-24(42)6)43-27-13-12-26(18-27)28(43)45(56-44(57)25-10-8-7-9-11-25,29-31(46)35(50)39(54)36(51)32(29)47)30-33(48)37(52)40(55)38(53)34(30)49/h7-11,14-17,26-28,43-44H,12-13,18H2,1-6H3/t26-,27+,28+,43+,44+/m1/s1.
What are the key properties of (1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane?
(1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane has a molecular weight of 814.55 g/mol, XLogP of 10.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,7R,8S)-3,3-bis(2,3,4,5,6-pentafluorophenyl)-5-phenyl-6,6-bis(2,4,6-trimethylphenyl)-4-oxa-6-phosphonia-3-boranuidatricyclo[6.2.1.02,7]undecane is sourced from PubChem (CID 139122173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).