iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole

C46H40IrN4-2 — CID 58175662

About iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole

iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole (PubChem CID 58175662) has the molecular formula C46H40IrN4-2 and a molecular weight of 841.07 g/mol. Its IUPAC name is iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole.

Molecular Properties

• Compound Name: iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
• PubChem CID: 58175662
• Molecular Formula: C46H40IrN4-2
• Molecular Weight: 841.07 g/mol
• Exact Mass: 841.29
• IUPAC Name: iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1
• InChI: InChI=1S/C27H27N2.C19H13N2.Ir/c1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;/h5-13,15-20H,1-4H3;1-9,11-14H;/q2*-1
• InChIKey: QMLPSRNNRPWHMK-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.07
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?

The IUPAC name of iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole (CID 58175662) is iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole.

What is the SMILES notation for iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?

The canonical SMILES for iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.

What is the InChIKey of iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?

The InChIKey is QMLPSRNNRPWHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2.C19H13N2.Ir/c1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;/h5-13,15-20H,1-4H3;1-9,11-14H;/q2*-1;.

What are the key properties of iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?

iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole has a molecular weight of 841.07 g/mol, XLogP of 11.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole is sourced from PubChem (CID 58175662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).