(1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene

C40H43BF5OP — CID 139172375

IUPAC(1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene
SMILESCC(C)c1cc(C(C)C)c([P+]23CC[B@@-](c4c(F)c(F)c(F)c(F)c4F)(OC(c4ccccc4)=C[C@H]2c2ccccc2)[C@@H]3C)c(C(C)C)c1
InChIInChI=1S/C40H43BF5OP/c1-23(2)29-20-30(24(3)4)40(31(21-29)25(5)6)48-19-18-41(26(48)7,34-35(42)37(44)39(46)38(45)36(34)43)47-32(27-14-10-8-11-15-27)22-33(48)28-16-12-9-13-17-28/h8-17,20-26,33H,18-19H2,1-7H3/t26-,33-,41+,48?/m0/s1
InChIKeyOMSOZXRMYDIXDT-USZUIVANSA-N
MW676.56 g/mol
LogP11.00
Rot. Bonds7

About (1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene

(1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene (PubChem CID 139172375) has the molecular formula C40H43BF5OP and a molecular weight of 676.56 g/mol. Its IUPAC name is (1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene.

Molecular Properties

Compound Name(1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene
PubChem CID139172375
Molecular FormulaC40H43BF5OP
Molecular Weight676.56 g/mol
Exact Mass676.31
IUPAC Name(1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene
SMILESCC(C)c1cc(C(C)C)c([P+]23CC[B@@-](c4c(F)c(F)c(F)c(F)c4F)(OC(c4ccccc4)=C[C@H]2c2ccccc2)[C@@H]3C)c(C(C)C)c1
InChIInChI=1S/C40H43BF5OP/c1-23(2)29-20-30(24(3)4)40(31(21-29)25(5)6)48-19-18-41(26(48)7,34-35(42)37(44)39(46)38(45)36(34)43)47-32(27-14-10-8-11-15-27)22-33(48)28-16-12-9-13-17-28/h8-17,20-26,33H,18-19H2,1-7H3/t26-,33-,41+,48?/m0/s1
InChIKeyOMSOZXRMYDIXDT-USZUIVANSA-N
XLogP11.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.56
LogP ≤ 511.00
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 (1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene?
The IUPAC name of (1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene (CID 139172375) is (1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene.
What is the SMILES notation for (1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene?
The canonical SMILES for (1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene is CC(C)c1cc(C(C)C)c([P+]23CC[B@@-](c4c(F)c(F)c(F)c(F)c4F)(OC(c4ccccc4)=C[C@H]2c2ccccc2)[C@@H]3C)c(C(C)C)c1.
What is the InChIKey of (1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene?
The InChIKey is OMSOZXRMYDIXDT-USZUIVANSA-N. The full InChI is InChI=1S/C40H43BF5OP/c1-23(2)29-20-30(24(3)4)40(31(21-29)25(5)6)48-19-18-41(26(48)7,34-35(42)37(44)39(46)38(45)36(34)43)47-32(27-14-10-8-11-15-27)22-33(48)28-16-12-9-13-17-28/h8-17,20-26,33H,18-19H2,1-7H3/t26-,33-,41+,48?/m0/s1.
What are the key properties of (1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene?
(1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene has a molecular weight of 676.56 g/mol, XLogP of 11.00, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9R)-9-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3,5-diphenyl-6-[2,4,6-tri(propan-2-yl)phenyl]-2-oxa-6-phosphonia-1-boranuidabicyclo[4.2.1]non-3-ene is sourced from PubChem (CID 139172375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).