ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)

C63H70Ir2N8O4S2- — CID 157315954

About ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)

ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole) (PubChem CID 157315954) has the molecular formula C63H70Ir2N8O4S2- and a molecular weight of 1451.87 g/mol. Its IUPAC name is ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole).

Molecular Properties

• Compound Name: ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)
• PubChem CID: 157315954
• Molecular Formula: C63H70Ir2N8O4S2-
• Molecular Weight: 1451.87 g/mol
• Exact Mass: 1452.42
• IUPAC Name: ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)
• SMILES: CC(C)c1cc[c-]c(N2[CH-]N(C)c3ccccc32)c1.CC(C)c1cccc(N2CN(C)c3ccccc32)c1.CCO.CO.CO.CO.[Ir+3].[Ir].[c-]1ncccc1-c1nsc2ccccc12.[c-]1ncccc1-c1nsc2ccccc12
• InChI: InChI=1S/C17H20N2.C17H18N2.2C12H7N2S.C2H6O.3CH4O.2Ir/c2*1-13(2)14-7-6-8-15(11-14)19-12-18(3)16-9-4-5-10-17(16)19;2*1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;1-2-3;3*1-2;;/h4-11,13H,12H2,1-3H3;4-7,9-13H,1-3H3;2*1-7H;3H,2H2,1H3;3*2H,1H3;;/q;-2;2*-1;;;;;;+3
• InChIKey: NGVHRXRUNKFFNU-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 145.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.87
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)?

The IUPAC name of ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole) (CID 157315954) is ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole).

What is the SMILES notation for ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)?

The canonical SMILES for ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole) is CC(C)c1cc[c-]c(N2[CH-]N(C)c3ccccc32)c1.CC(C)c1cccc(N2CN(C)c3ccccc32)c1.CCO.CO.CO.CO.[Ir+3].[Ir].[c-]1ncccc1-c1nsc2ccccc12.[c-]1ncccc1-c1nsc2ccccc12.

What is the InChIKey of ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)?

The InChIKey is NGVHRXRUNKFFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2.C17H18N2.2C12H7N2S.C2H6O.3CH4O.2Ir/c2*1-13(2)14-7-6-8-15(11-14)19-12-18(3)16-9-4-5-10-17(16)19;2*1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;1-2-3;3*1-2;;/h4-11,13H,12H2,1-3H3;4-7,9-13H,1-3H3;2*1-7H;3H,2H2,1H3;3*2H,1H3;;/q;-2;2*-1;;;;;;+3.

What are the key properties of ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)?

ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole) has a molecular weight of 1451.87 g/mol, XLogP of 13.81, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;iridium;iridium(3+);methanol;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-benzimidazol-2-ide;1-methyl-3-(3-propan-2-ylphenyl)-2H-benzimidazole;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole) is sourced from PubChem (CID 157315954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).