2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid

C65H57IrN3O2S-2 — CID 165160793

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid (PubChem CID 165160793) has the molecular formula C65H57IrN3O2S-2 and a molecular weight of 1136.47 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid
• PubChem CID: 165160793
• Molecular Formula: C65H57IrN3O2S-2
• Molecular Weight: 1136.47 g/mol
• Exact Mass: 1136.38
• IUPAC Name: 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccc(-c4ccccc4)cc3)ccn2)[c-]c2ccccc12.Cc1[c-]c(-c2nccc3c2sc2c4ccc(CC(C)(C)C)cc4ccc32)cc(C)c1.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/C31H26N.C28H26NS.C6H5NO2.Ir/c1-31(2,3)29-20-27(19-26-11-7-8-12-28(26)29)30-21-25(17-18-32-30)24-15-13-23(14-16-24)22-9-5-4-6-10-22;1-17-12-18(2)14-21(13-17)25-27-24(10-11-29-25)23-9-7-20-15-19(16-28(3,4)5)6-8-22(20)26(23)30-27;8-6(9)5-3-1-2-4-7-5;/h4-18,20-21H,1-3H3;6-13,15H,16H2,1-5H3;1-4H,(H,8,9);/q2*-1
• InChIKey: MWSZJCRYCBMRMR-UHFFFAOYSA-N
• XLogP: 17.39
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.47
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid?

The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid (CID 165160793) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid.

What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid?

The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid is CC(C)(C)c1cc(-c2cc(-c3ccc(-c4ccccc4)cc3)ccn2)[c-]c2ccccc12.Cc1[c-]c(-c2nccc3c2sc2c4ccc(CC(C)(C)C)cc4ccc32)cc(C)c1.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid?

The InChIKey is MWSZJCRYCBMRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N.C28H26NS.C6H5NO2.Ir/c1-31(2,3)29-20-27(19-26-11-7-8-12-28(26)29)30-21-25(17-18-32-30)24-15-13-23(14-16-24)22-9-5-4-6-10-22;1-17-12-18(2)14-21(13-17)25-27-24(10-11-29-25)23-9-7-20-15-19(16-28(3,4)5)6-8-22(20)26(23)30-27;8-6(9)5-3-1-2-4-7-5;/h4-18,20-21H,1-3H3;6-13,15H,16H2,1-5H3;1-4H,(H,8,9);/q2*-1;;.

What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid?

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid has a molecular weight of 1136.47 g/mol, XLogP of 17.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)pyridine;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 165160793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).