dimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane

C42H25BF15OPSi — CID 139189451

IUPACdimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane
SMILESC[C@]1(c2ccccc2)O[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C=C([Si](C)(C)c2c(F)c(F)c(F)c(F)c2F)[P+]1(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H25BF15OPSi/c1-42(20-13-7-4-8-14-20)59-43(24-26(44)30(48)34(52)31(49)27(24)45,25-28(46)32(50)35(53)33(51)29(25)47)19-23(61(2,3)41-39(57)37(55)36(54)38(56)40(41)58)60(42,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,1-3H3/t42-/m0/s1
InChIKeyXHTDZGWLKPORET-WBCKFURZSA-N
MW900.50 g/mol
LogP9.98
Rot. Bonds7

About dimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane

dimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane (PubChem CID 139189451) has the molecular formula C42H25BF15OPSi and a molecular weight of 900.50 g/mol. Its IUPAC name is dimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane.

Molecular Properties

Compound Namedimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane
PubChem CID139189451
Molecular FormulaC42H25BF15OPSi
Molecular Weight900.50 g/mol
Exact Mass900.13
IUPAC Namedimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane
SMILESC[C@]1(c2ccccc2)O[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C=C([Si](C)(C)c2c(F)c(F)c(F)c(F)c2F)[P+]1(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H25BF15OPSi/c1-42(20-13-7-4-8-14-20)59-43(24-26(44)30(48)34(52)31(49)27(24)45,25-28(46)32(50)35(53)33(51)29(25)47)19-23(61(2,3)41-39(57)37(55)36(54)38(56)40(41)58)60(42,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,1-3H3/t42-/m0/s1
InChIKeyXHTDZGWLKPORET-WBCKFURZSA-N
XLogP9.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.50
LogP ≤ 59.98
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 dimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane?
The IUPAC name of dimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane (CID 139189451) is dimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane.
What is the SMILES notation for dimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane?
The canonical SMILES for dimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane is C[C@]1(c2ccccc2)O[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C=C([Si](C)(C)c2c(F)c(F)c(F)c(F)c2F)[P+]1(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane?
The InChIKey is XHTDZGWLKPORET-WBCKFURZSA-N. The full InChI is InChI=1S/C42H25BF15OPSi/c1-42(20-13-7-4-8-14-20)59-43(24-26(44)30(48)34(52)31(49)27(24)45,25-28(46)32(50)35(53)33(51)29(25)47)19-23(61(2,3)41-39(57)37(55)36(54)38(56)40(41)58)60(42,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,1-3H3/t42-/m0/s1.
What are the key properties of dimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane?
dimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane has a molecular weight of 900.50 g/mol, XLogP of 9.98, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(6S)-6-methyl-2,2-bis(2,3,4,5,6-pentafluorophenyl)-5,5,6-triphenyl-1-oxa-5-phosphonia-2-boranuidacyclohex-3-en-4-yl]-(2,3,4,5,6-pentafluorophenyl)silane is sourced from PubChem (CID 139189451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).