[1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide

C60H74B2F3N3O3S — CID 139185236

IUPAC[1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide
SMILESCCC1(CC)CC(C)(C)[N+](c2c(C(C)C)cccc2C(C)C)=C1[B@@H-](OS(=O)(=O)C(F)(F)F)c1n(C(C)C)c2ccccc2[n+]1C(C)C.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H54BF3N3O3S.C24H20B/c1-13-35(14-2)22-34(11,12)43(31-27(23(3)4)18-17-19-28(31)24(5)6)32(35)37(46-47(44,45)36(38,39)40)33-41(25(7)8)29-20-15-16-21-30(29)42(33)26(9)10;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h15-21,23-26,37H,13-14,22H2,1-12H3;1-20H/q+1;-1/t37-;/m1./s1
InChIKeyJAMZOYWCPAHLDF-GKEJWYBXSA-N
MW995.96 g/mol
LogP11.51
Rot. Bonds15

About [1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide

[1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide (PubChem CID 139185236) has the molecular formula C60H74B2F3N3O3S and a molecular weight of 995.96 g/mol. Its IUPAC name is [1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide.

Molecular Properties

Compound Name[1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide
PubChem CID139185236
Molecular FormulaC60H74B2F3N3O3S
Molecular Weight995.96 g/mol
Exact Mass995.56
IUPAC Name[1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide
SMILESCCC1(CC)CC(C)(C)[N+](c2c(C(C)C)cccc2C(C)C)=C1[B@@H-](OS(=O)(=O)C(F)(F)F)c1n(C(C)C)c2ccccc2[n+]1C(C)C.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H54BF3N3O3S.C24H20B/c1-13-35(14-2)22-34(11,12)43(31-27(23(3)4)18-17-19-28(31)24(5)6)32(35)37(46-47(44,45)36(38,39)40)33-41(25(7)8)29-20-15-16-21-30(29)42(33)26(9)10;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h15-21,23-26,37H,13-14,22H2,1-12H3;1-20H/q+1;-1/t37-;/m1./s1
InChIKeyJAMZOYWCPAHLDF-GKEJWYBXSA-N
XLogP11.51
TPSA55.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.96
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate)
CID 139162037
1-methyl-3-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
CID 87568961
1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate)
CID 87569120
1-propan-2-yl-3-[[16-[(3-propan-2-yl-2H-benzimidazol-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]-2H-benzimidazole;1-propan-2-yl-3-[[16-[(3-propan-2-yl-3H-indol-1-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate)
CID 161537941
1-(4-Tert-butylphenyl)-3-phenyl-4,6-bis(trifluoromethyl)benzimidazol-3-ium;trifluoromethanesulfonate
CID 177921376
3-(4-Tert-butylphenyl)-1-phenyl-4,6-bis(trifluoromethyl)benzimidazol-3-ium;trifluoromethanesulfonate
CID 177921386
1-(1-Adamantylmethyl)-3-butylbenzimidazol-1-ium;methanesulfonate;hydrate
CID 168330487
1-[(2R)-1-[2,6-di(propan-2-yl)phenyl]-3,3-diethyl-5,5-dimethylpyrrolidin-2-yl]-2-phenylbenzimidazole
CID 168333947
1,2,4,5-Tetraphenyl-3-(1-phenylethyl)imidazol-3-ium;trifluoromethanesulfonate
CID 12869648
11,12-Bis[N-methyl-1H-benzimidazolium-3-methylene]-9,10-dihydro-9,10-ethanoanthracene bis(trifluoromethanesulfonate)
CID 90478149
1-propan-2-yl-3-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
CID 118855797
11,12-Bis[N-(2-methylbenzyl)-1H-benzimidazolium-3-methylene]-9,10-dihydro-9,10-ethanoanthracene bis(trifluoromethanesulfonate)
CID 121233895

Frequently Asked Questions

What is the IUPAC name of [1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide?
The IUPAC name of [1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide (CID 139185236) is [1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide.
What is the SMILES notation for [1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide?
The canonical SMILES for [1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide is CCC1(CC)CC(C)(C)[N+](c2c(C(C)C)cccc2C(C)C)=C1[B@@H-](OS(=O)(=O)C(F)(F)F)c1n(C(C)C)c2ccccc2[n+]1C(C)C.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide?
The InChIKey is JAMZOYWCPAHLDF-GKEJWYBXSA-N. The full InChI is InChI=1S/C36H54BF3N3O3S.C24H20B/c1-13-35(14-2)22-34(11,12)43(31-27(23(3)4)18-17-19-28(31)24(5)6)32(35)37(46-47(44,45)36(38,39)40)33-41(25(7)8)29-20-15-16-21-30(29)42(33)26(9)10;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h15-21,23-26,37H,13-14,22H2,1-12H3;1-20H/q+1;-1/t37-;/m1./s1.
What are the key properties of [1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide?
[1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide has a molecular weight of 995.96 g/mol, XLogP of 11.51, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide is sourced from PubChem (CID 139185236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).