1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride

C137H188Cl5I3N8P2S — CID 159037069

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride
SMILESCC(C)(C)n1cc[n+](C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1.CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.CCCI.CCCI.CCCSI.Cl.Cl.[Cl-].[Cl-].[Cl-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H39N2.C27H38N2.C27H37N2.2C18H15P.C11H21N2.C3H7IS.2C3H7I.5ClH/c3*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2,3)12-7-8-13(9-12)11(4,5)6;1-2-3-5-4;2*1-2-3-4;;;;;/h9-14,17-21H,15-16H2,1-8H3;9-16,18-21H,17H2,1-8H3;9-21H,1-8H3;2*1-15H;7-9H,1-6H3;2-3H2,1H3;2*2-3H2,1H3;5*1H/q+1;;+1;;;+1;;;;;;;;/p-3
InChIKeyDSLWMPXTJHWTQK-UHFFFAOYSA-K
MW2599.06 g/mol
LogP29.73
Rot. Bonds28

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride

1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride (PubChem CID 159037069) has the molecular formula C137H188Cl5I3N8P2S and a molecular weight of 2599.06 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride
PubChem CID159037069
Molecular FormulaC137H188Cl5I3N8P2S
Molecular Weight2599.06 g/mol
Exact Mass2594.97
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride
SMILESCC(C)(C)n1cc[n+](C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1.CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.CCCI.CCCI.CCCSI.Cl.Cl.[Cl-].[Cl-].[Cl-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H39N2.C27H38N2.C27H37N2.2C18H15P.C11H21N2.C3H7IS.2C3H7I.5ClH/c3*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2,3)12-7-8-13(9-12)11(4,5)6;1-2-3-5-4;2*1-2-3-4;;;;;/h9-14,17-21H,15-16H2,1-8H3;9-16,18-21H,17H2,1-8H3;9-21H,1-8H3;2*1-15H;7-9H,1-6H3;2-3H2,1H3;2*2-3H2,1H3;5*1H/q+1;;+1;;;+1;;;;;;;;/p-3
InChIKeyDSLWMPXTJHWTQK-UHFFFAOYSA-K
XLogP29.73
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms156
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002599.06
LogP ≤ 529.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane
CID 159145853
1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
CID 71469337
bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride
CID 159813337
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139182680
1-[2,6-di(propan-2-yl)phenyl]-3-[1-[2,6-di(propan-2-yl)phenyl]-1-(1H-imidazol-3-ium-3-yl)butyl]imidazol-3-ium dichloride
CID 141257291
1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]imidazol-1-ium chloride
CID 54577259
1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide
CID 25195332
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;carbon monoxide;hydride;oxolane;ruthenium(2+);bis(triphenylphosphane)
CID 139115150
1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate
CID 11504844
1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium
CID 89438571
2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate
CID 102161056
CID 139240143
CID 139240143

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride (CID 159037069) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride is CC(C)(C)n1cc[n+](C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1.CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1.CCCI.CCCI.CCCSI.Cl.Cl.[Cl-].[Cl-].[Cl-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride?
The InChIKey is DSLWMPXTJHWTQK-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H39N2.C27H38N2.C27H37N2.2C18H15P.C11H21N2.C3H7IS.2C3H7I.5ClH/c3*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2,3)12-7-8-13(9-12)11(4,5)6;1-2-3-5-4;2*1-2-3-4;;;;;/h9-14,17-21H,15-16H2,1-8H3;9-16,18-21H,17H2,1-8H3;9-21H,1-8H3;2*1-15H;7-9H,1-6H3;2-3H2,1H3;2*2-3H2,1H3;5*1H/q+1;;+1;;;+1;;;;;;;;/p-3.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride?
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride has a molecular weight of 2599.06 g/mol, XLogP of 29.73, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium;1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,3-ditert-butylimidazol-1-ium;bis(1-iodopropane);propyl thiohypoiodite;bis(triphenylphosphane);trichloride;dihydrochloride is sourced from PubChem (CID 159037069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).