benzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate

C100H98F3Ir2N7O5S-4 — CID 158070224

IUPACbenzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2cc(-c3ccccc3)ccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2cc(-c3ccccc3)ccc21.CO.Cc1ccc(-c2[c-]cccc2)nc1.O.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cccnc1.[Ir].[Ir].[c-]1ccccc1
InChIInChI=1S/C31H30N2.C31H29N2.2C12H10N.C6H7N.C6H5.CHF3O3S.CH4O.2Ir.H2O/c2*1-21(2)26-16-11-17-27(22(3)4)30(26)33-29-19-18-25(23-12-7-5-8-13-23)20-28(29)32-31(33)24-14-9-6-10-15-24;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-6-3-2-4-7-5-6;1-2-4-6-5-3-1;2-1(3,4)8(5,6)7;1-2;;;/h5-22H,1-4H3;5-14,16-22H,1-4H3;2*2-5,7-9H,1H3;2-5H,1H3;1-5H;(H,5,6,7);2H,1H3;;;1H2/q;3*-1;;-1;;;;;/i;;1D3;;1D3;;;;;;
InChIKeyNLRVGMQLHKJYBZ-MQQMGANUSA-N
MW1957.46 g/mol
LogP24.78
Rot. Bonds14

About benzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate

benzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate (PubChem CID 158070224) has the molecular formula C100H98F3Ir2N7O5S-4 and a molecular weight of 1957.46 g/mol. Its IUPAC name is benzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate.

Molecular Properties

Compound Namebenzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate
PubChem CID158070224
Molecular FormulaC100H98F3Ir2N7O5S-4
Molecular Weight1957.46 g/mol
Exact Mass1957.70
IUPAC Namebenzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2cc(-c3ccccc3)ccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2cc(-c3ccccc3)ccc21.CO.Cc1ccc(-c2[c-]cccc2)nc1.O.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cccnc1.[Ir].[Ir].[c-]1ccccc1
InChIInChI=1S/C31H30N2.C31H29N2.2C12H10N.C6H7N.C6H5.CHF3O3S.CH4O.2Ir.H2O/c2*1-21(2)26-16-11-17-27(22(3)4)30(26)33-29-19-18-25(23-12-7-5-8-13-23)20-28(29)32-31(33)24-14-9-6-10-15-24;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-6-3-2-4-7-5-6;1-2-4-6-5-3-1;2-1(3,4)8(5,6)7;1-2;;;/h5-22H,1-4H3;5-14,16-22H,1-4H3;2*2-5,7-9H,1H3;2-5H,1H3;1-5H;(H,5,6,7);2H,1H3;;;1H2/q;3*-1;;-1;;;;;/i;;1D3;;1D3;;;;;;
InChIKeyNLRVGMQLHKJYBZ-MQQMGANUSA-N
XLogP24.78
TPSA180.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001957.46
LogP ≤ 524.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Bis(1-[(3,5-ditert-butylphenyl)methyl]-2-[6-[1-[(3,5-ditert-butylphenyl)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazole);ethanol;iron(2+);bis(trifluoromethanesulfonate)
CID 168343675
2-(3-benzylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-cyclohexyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;1-(2,6-dimethyl-4-phenylphenyl)-2-(4-methylbenzene-6-id-1-yl)imidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;hexakis(iridium);9-(3-methylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;9-(2,2,2-trifluoroethyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide
CID 157189782
Tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate
CID 157402559
CID 157430801
CID 157430801
1,7-Diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole
CID 157470860
Tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);bis(iridium(3+));methanol;4-naphthalen-2-yl-2-phenylpyridine;4-naphthalen-2-yl-2-phenylpyridine;trifluoromethanesulfonate
CID 157495401
Bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);methanol;2-(2-phenylpropan-2-yl)pyridine;2-(2-phenylpropan-2-yl)pyridine;trifluoromethanesulfonate
CID 157774099
hexakis(iridium);5-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-ide;5-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;6-methyl-3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;5-methyl-1-phenyl-3-(2-phenylphenyl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(2-methylphenyl)-1-phenyl-4-(trifluoromethyl)-2H-benzimidazol-2-ide;1-(2-methylphenyl)-3-phenyl-7-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide
CID 157775038
2,7-Diphenyl-1-(2-propan-2-ylphenyl)benzimidazole;bis(iridium);methanol;7-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;tris(2-phenylpyridine);trifluoromethanesulfonic acid
CID 157931263
1-[2,6-Di(propan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;bis(iridium);methane;methanol;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 158038235
Ethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
CID 158046681
1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]benzimidazole;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 158373368

Frequently Asked Questions

What is the IUPAC name of benzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate?
The IUPAC name of benzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate (CID 158070224) is benzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate.
What is the SMILES notation for benzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate?
The canonical SMILES for benzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2cc(-c3ccccc3)ccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2cc(-c3ccccc3)ccc21.CO.Cc1ccc(-c2[c-]cccc2)nc1.O.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cccnc1.[Ir].[Ir].[c-]1ccccc1.
What is the InChIKey of benzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate?
The InChIKey is NLRVGMQLHKJYBZ-MQQMGANUSA-N. The full InChI is InChI=1S/C31H30N2.C31H29N2.2C12H10N.C6H7N.C6H5.CHF3O3S.CH4O.2Ir.H2O/c2*1-21(2)26-16-11-17-27(22(3)4)30(26)33-29-19-18-25(23-12-7-5-8-13-23)20-28(29)32-31(33)24-14-9-6-10-15-24;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-6-3-2-4-7-5-6;1-2-4-6-5-3-1;2-1(3,4)8(5,6)7;1-2;;;/h5-22H,1-4H3;5-14,16-22H,1-4H3;2*2-5,7-9H,1H3;2-5H,1H3;1-5H;(H,5,6,7);2H,1H3;;;1H2/q;3*-1;;-1;;;;;/i;;1D3;;1D3;;;;;;.
What are the key properties of benzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate?
benzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate has a molecular weight of 1957.46 g/mol, XLogP of 24.78, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-[2,6-di(propan-2-yl)phenyl]-2,5-diphenylbenzimidazole;1-[2,6-di(propan-2-yl)phenyl]-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;5-methyl-2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;3-(trideuteriomethyl)pyridine;trifluoromethanesulfonic acid;hydrate is sourced from PubChem (CID 158070224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).