1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium

C68H74IrN2O2S-2 — CID 165160693

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium (PubChem CID 165160693) has the molecular formula C68H74IrN2O2S-2 and a molecular weight of 1175.64 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium.

Molecular Properties

• Compound Name: 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium
• PubChem CID: 165160693
• Molecular Formula: C68H74IrN2O2S-2
• Molecular Weight: 1175.64 g/mol
• Exact Mass: 1175.51
• IUPAC Name: 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium
• SMILES: CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2cc(-c3ccc(-c4ccccc4)cc3)ccn2)cc(C)c1.[Ir]
• InChI: InChI=1S/C30H30NS.C25H20N.C13H24O2.Ir/c1-29(2,3)18-19-11-12-23-24-13-14-31-27(28(24)32-26(23)15-19)21-16-20-9-7-8-10-22(20)25(17-21)30(4,5)6;1-18-14-19(2)16-24(15-18)25-17-23(12-13-26-25)22-10-8-21(9-11-22)20-6-4-3-5-7-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-15,17H,18H2,1-6H3;3-15,17H,1-2H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-
• InChIKey: SKUIDNYNHHOMCN-QPQRVQKTSA-N
• XLogP: 19.32
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.64
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium?

The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium (CID 165160693) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium.

What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium?

The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium is CC(C)(C)Cc1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2cc(-c3ccc(-c4ccccc4)cc3)ccn2)cc(C)c1.[Ir].

What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium?

The InChIKey is SKUIDNYNHHOMCN-QPQRVQKTSA-N. The full InChI is InChI=1S/C30H30NS.C25H20N.C13H24O2.Ir/c1-29(2,3)18-19-11-12-23-24-13-14-31-27(28(24)32-26(23)15-19)21-16-20-9-7-8-10-22(20)25(17-21)30(4,5)6;1-18-14-19(2)16-24(15-18)25-17-23(12-13-26-25)22-10-8-21(9-11-22)20-6-4-3-5-7-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-15,17H,18H2,1-6H3;3-15,17H,1-2H3;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;.

What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium?

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium has a molecular weight of 1175.64 g/mol, XLogP of 19.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium is sourced from PubChem (CID 165160693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).