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

C76H79F3Ir2N6O5S-4 — CID 158038235

IUPAC1-[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
SMILESC.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2ccccc21.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C25H26N2.C25H25N2.2C11H8N.CHF3O3S.2CH4O.CH4.2Ir/c2*1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;2*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;;;/h5-18H,1-4H3;5-11,13-18H,1-4H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;1H4;;/q;3*-1;;;;;;/p-1
InChIKeyNSOLBOMISQKECC-UHFFFAOYSA-M
MW1630.00 g/mol
LogP18.68
Rot. Bonds10

About 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

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 (PubChem CID 158038235) has the molecular formula C76H79F3Ir2N6O5S-4 and a molecular weight of 1630.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158038235
Molecular FormulaC76H79F3Ir2N6O5S-4
Molecular Weight1630.00 g/mol
Exact Mass1630.51
IUPAC Name1-[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
SMILESC.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2ccccc21.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C25H26N2.C25H25N2.2C11H8N.CHF3O3S.2CH4O.CH4.2Ir/c2*1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;2*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;;;/h5-18H,1-4H3;5-11,13-18H,1-4H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;1H4;;/q;3*-1;;;;;;/p-1
InChIKeyNSOLBOMISQKECC-UHFFFAOYSA-M
XLogP18.68
TPSA159.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.00
LogP ≤ 518.68
H-Bond Donors ≤ 52
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2ccccc21.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 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?
The InChIKey is NSOLBOMISQKECC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26N2.C25H25N2.2C11H8N.CHF3O3S.2CH4O.CH4.2Ir/c2*1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;2*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;;;/h5-18H,1-4H3;5-11,13-18H,1-4H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;1H4;;/q;3*-1;;;;;;/p-1.
What are the key properties of 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?
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 has a molecular weight of 1630.00 g/mol, XLogP of 18.68, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158038235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).