1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole

C86H68F3Ir2N7O5S-4 — CID 157470860

IUPAC1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole
SMILESCO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2cccc(-c3ccccc3)c2n1-c1ccccc1.c1ccc(-c2cccc3nc(-c4ccccc4)n(-c4ccccc4)c23)cc1
InChIInChI=1S/C25H18N2.C25H17N2.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-4-11-19(12-5-1)22-17-10-18-23-24(22)27(21-15-8-3-9-16-21)25(26-23)20-13-6-2-7-14-20;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h1-18H;1-13,15-18H;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;
InChIKeyMHQXMJFGSHQXCV-UHFFFAOYSA-N
MW1753.03 g/mol
LogP19.77
Rot. Bonds9

About 1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole

1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole (PubChem CID 157470860) has the molecular formula C86H68F3Ir2N7O5S-4 and a molecular weight of 1753.03 g/mol. Its IUPAC name is 1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole.

Molecular Properties

Compound Name1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole
PubChem CID157470860
Molecular FormulaC86H68F3Ir2N7O5S-4
Molecular Weight1753.03 g/mol
Exact Mass1753.42
IUPAC Name1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole
SMILESCO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2cccc(-c3ccccc3)c2n1-c1ccccc1.c1ccc(-c2cccc3nc(-c4ccccc4)n(-c4ccccc4)c23)cc1
InChIInChI=1S/C25H18N2.C25H17N2.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-4-11-19(12-5-1)22-17-10-18-23-24(22)27(21-15-8-3-9-16-21)25(26-23)20-13-6-2-7-14-20;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h1-18H;1-13,15-18H;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;
InChIKeyMHQXMJFGSHQXCV-UHFFFAOYSA-N
XLogP19.77
TPSA169.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001753.03
LogP ≤ 519.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole?
The IUPAC name of 1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole (CID 157470860) is 1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole.
What is the SMILES notation for 1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole?
The canonical SMILES for 1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole is CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2cccc(-c3ccccc3)c2n1-c1ccccc1.c1ccc(-c2cccc3nc(-c4ccccc4)n(-c4ccccc4)c23)cc1.
What is the InChIKey of 1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole?
The InChIKey is MHQXMJFGSHQXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2.C25H17N2.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-4-11-19(12-5-1)22-17-10-18-23-24(22)27(21-15-8-3-9-16-21)25(26-23)20-13-6-2-7-14-20;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h1-18H;1-13,15-18H;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;.
What are the key properties of 1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole?
1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole has a molecular weight of 1753.03 g/mol, XLogP of 19.77, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diphenyl-2-phenylbenzimidazole;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid;1,2,7-triphenylbenzimidazole is sourced from PubChem (CID 157470860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).