bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine)

C66H69Ir2N4-3 — CID 158115566

About bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine)

bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine) (PubChem CID 158115566) has the molecular formula C66H69Ir2N4-3 and a molecular weight of 1302.74 g/mol. Its IUPAC name is bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine).

Molecular Properties

• Compound Name: bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine)
• PubChem CID: 158115566
• Molecular Formula: C66H69Ir2N4-3
• Molecular Weight: 1302.74 g/mol
• Exact Mass: 1303.48
• IUPAC Name: bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine)
• SMILES: CC(C)Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)Cc1ccnc(-c2[c-]cccc2)c1.CC(C)Cc1ccnc(-c2[c-]cccc2)c1.CC(C)Cc1ccnc(-c2ccccc2)c1.[Ir].[Ir]
• InChI: InChI=1S/C21H20N.C15H17N.2C15H16N.2Ir/c1-16(2)13-17-11-12-22-21(14-17)20-10-6-9-19(15-20)18-7-4-3-5-8-18;3*1-12(2)10-13-8-9-16-15(11-13)14-6-4-3-5-7-14;;/h3-9,11-12,14-16H,13H2,1-2H3;3-9,11-12H,10H2,1-2H3;2*3-6,8-9,11-12H,10H2,1-2H3;;/q-1;;2*-1
• InChIKey: KBJFZGQOMVNZCQ-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1302.74
LogP ≤ 5	16.85
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 bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine)?

The IUPAC name of bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine) (CID 158115566) is bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine).

What is the SMILES notation for bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine)?

The canonical SMILES for bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine) is CC(C)Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)Cc1ccnc(-c2[c-]cccc2)c1.CC(C)Cc1ccnc(-c2[c-]cccc2)c1.CC(C)Cc1ccnc(-c2ccccc2)c1.[Ir].[Ir].

What is the InChIKey of bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine)?

The InChIKey is KBJFZGQOMVNZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N.C15H17N.2C15H16N.2Ir/c1-16(2)13-17-11-12-22-21(14-17)20-10-6-9-19(15-20)18-7-4-3-5-8-18;3*1-12(2)10-13-8-9-16-15(11-13)14-6-4-3-5-7-14;;/h3-9,11-12,14-16H,13H2,1-2H3;3-9,11-12H,10H2,1-2H3;2*3-6,8-9,11-12H,10H2,1-2H3;;/q-1;;2*-1;;.

What are the key properties of bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine)?

bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine) has a molecular weight of 1302.74 g/mol, XLogP of 16.85, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine) is sourced from PubChem (CID 158115566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).