2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane

C39H32BF10OP — CID 139256855

IUPAC2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane
SMILESCc1cc(C)c([P+]2(c3c(C)cc(C)cc3C)CC[B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)OC2c2ccccc2)c(C)c1
InChIInChI=1S/C39H32BF10OP/c1-18-14-20(3)37(21(4)15-18)52(38-22(5)16-19(2)17-23(38)6)13-12-40(51-39(52)24-10-8-7-9-11-24,25-27(41)31(45)35(49)32(46)28(25)42)26-29(43)33(47)36(50)34(48)30(26)44/h7-11,14-17,39H,12-13H2,1-6H3
InChIKeyQRPQDWUVPLQKMZ-UHFFFAOYSA-N
MW748.45 g/mol
LogP9.39
Rot. Bonds5

About 2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane

2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane (PubChem CID 139256855) has the molecular formula C39H32BF10OP and a molecular weight of 748.45 g/mol. Its IUPAC name is 2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane.

Molecular Properties

Compound Name2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane
PubChem CID139256855
Molecular FormulaC39H32BF10OP
Molecular Weight748.45 g/mol
Exact Mass748.21
IUPAC Name2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane
SMILESCc1cc(C)c([P+]2(c3c(C)cc(C)cc3C)CC[B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)OC2c2ccccc2)c(C)c1
InChIInChI=1S/C39H32BF10OP/c1-18-14-20(3)37(21(4)15-18)52(38-22(5)16-19(2)17-23(38)6)13-12-40(51-39(52)24-10-8-7-9-11-24,25-27(41)31(45)35(49)32(46)28(25)42)26-29(43)33(47)36(50)34(48)30(26)44/h7-11,14-17,39H,12-13H2,1-6H3
InChIKeyQRPQDWUVPLQKMZ-UHFFFAOYSA-N
XLogP9.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.45
LogP ≤ 59.39
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 2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane?
The IUPAC name of 2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane (CID 139256855) is 2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane.
What is the SMILES notation for 2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane?
The canonical SMILES for 2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane is Cc1cc(C)c([P+]2(c3c(C)cc(C)cc3C)CC[B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)OC2c2ccccc2)c(C)c1.
What is the InChIKey of 2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane?
The InChIKey is QRPQDWUVPLQKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BF10OP/c1-18-14-20(3)37(21(4)15-18)52(38-22(5)16-19(2)17-23(38)6)13-12-40(51-39(52)24-10-8-7-9-11-24,25-27(41)31(45)35(49)32(46)28(25)42)26-29(43)33(47)36(50)34(48)30(26)44/h7-11,14-17,39H,12-13H2,1-6H3.
What are the key properties of 2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane?
2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane has a molecular weight of 748.45 g/mol, XLogP of 9.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,3,4,5,6-pentafluorophenyl)-6-phenyl-5,5-bis(2,4,6-trimethylphenyl)-1-oxa-5-phosphonia-2-boranuidacyclohexane is sourced from PubChem (CID 139256855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).