bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)

C138H100Ir4N12 — CID 157371936

About bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)

bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine) (PubChem CID 157371936) has the molecular formula C138H100Ir4N12 and a molecular weight of 2695.27 g/mol. Its IUPAC name is bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine).

Molecular Properties

• Compound Name: bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
• PubChem CID: 157371936
• Molecular Formula: C138H100Ir4N12
• Molecular Weight: 2695.27 g/mol
• Exact Mass: 2696.67
• IUPAC Name: bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
• SMILES: Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C13H8N.2C12H10N.8C11H8N.4Ir/c2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;2*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;8*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2*1-5,7-9H;2*2-7,9H,1H3;8*1-6,8-9H;;;;/q12*-1;4*+3
• InChIKey: MNSBCHRTKWJWIJ-UHFFFAOYSA-N
• XLogP: 32.47
• TPSA: 154.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2695.27
LogP ≤ 5	32.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)?

The IUPAC name of bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine) (CID 157371936) is bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine).

What is the SMILES notation for bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)?

The canonical SMILES for bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine) is Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cccc2ccc3cccnc3c12.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)?

The InChIKey is MNSBCHRTKWJWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8N.2C12H10N.8C11H8N.4Ir/c2*1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;2*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;8*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2*1-5,7-9H;2*2-7,9H,1H3;8*1-6,8-9H;;;;/q12*-1;4*+3.

What are the key properties of bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)?

bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine) has a molecular weight of 2695.27 g/mol, XLogP of 32.47, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine) is sourced from PubChem (CID 157371936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).