4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium

C44H41IrN3-2 — CID 140599983

About 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium

4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium (PubChem CID 140599983) has the molecular formula C44H41IrN3-2 and a molecular weight of 804.05 g/mol. Its IUPAC name is 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium.

Molecular Properties

• Compound Name: 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
• PubChem CID: 140599983
• Molecular Formula: C44H41IrN3-2
• Molecular Weight: 804.05 g/mol
• Exact Mass: 804.29
• IUPAC Name: 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)cc1C.[Ir]
• InChI: InChI=1S/C25H25N2.C19H16N.Ir/c1-17(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;1-14-11-19(20-13-15(14)2)18-10-6-9-17(12-18)16-7-4-3-5-8-16;/h5-11,13-18H,1-4H3;3-9,11-13H,1-2H3;/q2*-1
• InChIKey: FFNWDAJUSSPGTR-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.05
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium?

The IUPAC name of 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium (CID 140599983) is 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium.

What is the SMILES notation for 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium?

The canonical SMILES for 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)cc1C.[Ir].

What is the InChIKey of 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium?

The InChIKey is FFNWDAJUSSPGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N2.C19H16N.Ir/c1-17(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;1-14-11-19(20-13-15(14)2)18-10-6-9-17(12-18)16-7-4-3-5-8-16;/h5-11,13-18H,1-4H3;3-9,11-13H,1-2H3;/q2*-1;.

What are the key properties of 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium?

4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium has a molecular weight of 804.05 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium is sourced from PubChem (CID 140599983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).