ethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid

C92H82F3Ir2N7O6S-4 — CID 158046681

IUPACethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCCO.CCc1ccccc1-n1c(-c2[c-]cccc2)nc2cc(-c3ccccc3)ccc21.CCc1ccccc1-n1c(-c2ccccc2)nc2cc(-c3ccccc3)ccc21.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C27H22N2.C27H21N2.3C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-2-20-11-9-10-16-25(20)29-26-18-17-23(21-12-5-3-6-13-21)19-24(26)28-27(29)22-14-7-4-8-15-22;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h3-19H,2H2,1H3;3-14,16-19H,2H2,1H3;3*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;;
InChIKeyJOKVCBUGIOEEOD-UHFFFAOYSA-N
MW1855.21 g/mol
LogP20.89
Rot. Bonds11

About ethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid

ethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 158046681) has the molecular formula C92H82F3Ir2N7O6S-4 and a molecular weight of 1855.21 g/mol. Its IUPAC name is ethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Nameethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID158046681
Molecular FormulaC92H82F3Ir2N7O6S-4
Molecular Weight1855.21 g/mol
Exact Mass1855.53
IUPAC Nameethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCCO.CCc1ccccc1-n1c(-c2[c-]cccc2)nc2cc(-c3ccccc3)ccc21.CCc1ccccc1-n1c(-c2ccccc2)nc2cc(-c3ccccc3)ccc21.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C27H22N2.C27H21N2.3C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-2-20-11-9-10-16-25(20)29-26-18-17-23(21-12-5-3-6-13-21)19-24(26)28-27(29)22-14-7-4-8-15-22;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h3-19H,2H2,1H3;3-14,16-19H,2H2,1H3;3*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;;
InChIKeyJOKVCBUGIOEEOD-UHFFFAOYSA-N
XLogP20.89
TPSA189.37 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001855.21
LogP ≤ 520.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of ethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of ethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid (CID 158046681) is ethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for ethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for ethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid is CCO.CCc1ccccc1-n1c(-c2[c-]cccc2)nc2cc(-c3ccccc3)ccc21.CCc1ccccc1-n1c(-c2ccccc2)nc2cc(-c3ccccc3)ccc21.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of ethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is JOKVCBUGIOEEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2.C27H21N2.3C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-2-20-11-9-10-16-25(20)29-26-18-17-23(21-12-5-3-6-13-21)19-24(26)28-27(29)22-14-7-4-8-15-22;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h3-19H,2H2,1H3;3-14,16-19H,2H2,1H3;3*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;;.
What are the key properties of ethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
ethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 1855.21 g/mol, XLogP of 20.89, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1-(2-ethylphenyl)-2,5-diphenylbenzimidazole;1-(2-ethylphenyl)-5-phenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 158046681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).