[5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate

C47H51ClF5N2O3PS — CID 139168852

IUPAC[5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate
SMILESCC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)c([P+](C)(c2ccccc2)c2ccccc2)c1Cl.Fc1ccccc1F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H47ClN2P.C6H4F2.CHF3O3S/c1-27(2)33-22-16-23-34(28(3)4)37(33)42-26-43(38-35(29(5)6)24-17-25-36(38)30(7)8)40(39(42)41)44(9,31-18-12-10-13-19-31)32-20-14-11-15-21-32;7-5-3-1-2-4-6(5)8;2-1(3,4)8(5,6)7/h10-25,27-30H,1-9H3;1-4H;(H,5,6,7)/q+1;;/p-1
InChIKeyUIINZFGNANRCFD-UHFFFAOYSA-M
MW885.42 g/mol
LogP11.64
Rot. Bonds9

About [5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate

[5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate (PubChem CID 139168852) has the molecular formula C47H51ClF5N2O3PS and a molecular weight of 885.42 g/mol. Its IUPAC name is [5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate
PubChem CID139168852
Molecular FormulaC47H51ClF5N2O3PS
Molecular Weight885.42 g/mol
Exact Mass884.30
IUPAC Name[5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate
SMILESCC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)c([P+](C)(c2ccccc2)c2ccccc2)c1Cl.Fc1ccccc1F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H47ClN2P.C6H4F2.CHF3O3S/c1-27(2)33-22-16-23-34(28(3)4)37(33)42-26-43(38-35(29(5)6)24-17-25-36(38)30(7)8)40(39(42)41)44(9,31-18-12-10-13-19-31)32-20-14-11-15-21-32;7-5-3-1-2-4-6(5)8;2-1(3,4)8(5,6)7/h10-25,27-30H,1-9H3;1-4H;(H,5,6,7)/q+1;;/p-1
InChIKeyUIINZFGNANRCFD-UHFFFAOYSA-M
XLogP11.64
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.42
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold
CID 167354253
[2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium
CID 139168855
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate
CID 139125673
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazo[4,5-c]pyridin-1-ium-2-ide;gold(1+);tetraphenylen-2-ol
CID 168810985
1-(2-fluorophenyl)ethyl trifluoromethanesulfonate
CID 102621600
(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 87583026
3,5-bis[2,6-di(propan-2-yl)phenyl]-1,7-dimethyl-2,6-dihydroimidazo[4,5-f]benzimidazole-1,7-diium-2,6-diide
CID 171599917
benzene;bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-diphenylimidazol-1-ium);boric acid;diformate
CID 139052651
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+)
CID 176643673
CID 139240143
CID 139240143
silver;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;difluoromethane
CID 139112648
(3-fluoro-4-pyridinyl)-triphenylphosphanium;trifluoromethanesulfonate
CID 175376213

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate?
The IUPAC name of [5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate (CID 139168852) is [5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate.
What is the SMILES notation for [5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate?
The canonical SMILES for [5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate is CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)c([P+](C)(c2ccccc2)c2ccccc2)c1Cl.Fc1ccccc1F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate?
The InChIKey is UIINZFGNANRCFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H47ClN2P.C6H4F2.CHF3O3S/c1-27(2)33-22-16-23-34(28(3)4)37(33)42-26-43(38-35(29(5)6)24-17-25-36(38)30(7)8)40(39(42)41)44(9,31-18-12-10-13-19-31)32-20-14-11-15-21-32;7-5-3-1-2-4-6(5)8;2-1(3,4)8(5,6)7/h10-25,27-30H,1-9H3;1-4H;(H,5,6,7)/q+1;;/p-1.
What are the key properties of [5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate?
[5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate has a molecular weight of 885.42 g/mol, XLogP of 11.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-4-yl]-methyl-diphenylphosphanium;1,2-difluorobenzene;trifluoromethanesulfonate is sourced from PubChem (CID 139168852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).