bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride

C75H100Cl3Ir3N6-8 — CID 139181717

About bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride

bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride (PubChem CID 139181717) has the molecular formula C75H100Cl3Ir3N6-8 and a molecular weight of 1768.68 g/mol. Its IUPAC name is bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride.

Molecular Properties

• Compound Name: bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride
• PubChem CID: 139181717
• Molecular Formula: C75H100Cl3Ir3N6-8
• Molecular Weight: 1768.68 g/mol
• Exact Mass: 1768.60
• IUPAC Name: bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride
• SMILES: CC(C)c1ccc[c-]c1-n1[c-][n+](-c2[c-]cccc2C(C)C)cc1.CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)cc1.CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)cc1.[Cl-].[Cl-].[Cl-].[H-].[H-].[H-].[H-].[H-].[H-].[Ir+3].[Ir].[Ir]
• InChI: InChI=1S/2C27H36N2.C21H22N2.3ClH.3Ir.6H/c2*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-16(2)18-9-5-7-11-20(18)22-13-14-23(15-22)21-12-8-6-10-19(21)17(3)4;;;;;;;;;;;;/h2*9-16,18-21H,1-8H3;5-10,13-14,16-17H,1-4H3;3*1H;;;;;;;;;/q;;-2;;;;;;+3;6*-1/p-3
• InChIKey: JYPYAPJGTBZFDQ-UHFFFAOYSA-K
• XLogP: 10.18
• TPSA: 26.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1768.68
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride?

The IUPAC name of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride (CID 139181717) is bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride.

What is the SMILES notation for bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride?

The canonical SMILES for bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride is CC(C)c1ccc[c-]c1-n1[c-][n+](-c2[c-]cccc2C(C)C)cc1.CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)cc1.CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)cc1.[Cl-].[Cl-].[Cl-].[H-].[H-].[H-].[H-].[H-].[H-].[Ir+3].[Ir].[Ir].

What is the InChIKey of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride?

The InChIKey is JYPYAPJGTBZFDQ-UHFFFAOYSA-K. The full InChI is InChI=1S/2C27H36N2.C21H22N2.3ClH.3Ir.6H/c2*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-16(2)18-9-5-7-11-20(18)22-13-14-23(15-22)21-12-8-6-10-19(21)17(3)4;;;;;;;;;;;;/h2*9-16,18-21H,1-8H3;5-10,13-14,16-17H,1-4H3;3*1H;;;;;;;;;/q;;-2;;;;;;+3;6*-1/p-3.

What are the key properties of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride?

bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride has a molecular weight of 1768.68 g/mol, XLogP of 10.18, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide);1,3-bis(2-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-1-ium-2-ide;hydride;bis(iridium);iridium(3+);trichloride is sourced from PubChem (CID 139181717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).