2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium

C32H34IrNO2S2- — CID 164756941

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium (PubChem CID 164756941) has the molecular formula C32H34IrNO2S2- and a molecular weight of 720.98 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
• PubChem CID: 164756941
• Molecular Formula: C32H34IrNO2S2-
• Molecular Weight: 720.98 g/mol
• Exact Mass: 721.17
• IUPAC Name: 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
• SMILES: CC(C)(C)c1cc(-c2nc3sc4ccccc4c3s2)[c-]c2ccccc12.CC(C)C(=O)/C=C(\O)C(C)C.[Ir]
• InChI: InChI=1S/C23H18NS2.C9H16O2.Ir/c1-23(2,3)18-13-15(12-14-8-4-5-9-16(14)18)21-24-22-20(26-21)17-10-6-7-11-19(17)25-22;1-6(2)8(10)5-9(11)7(3)4;/h4-11,13H,1-3H3;5-7,10H,1-4H3;/q-1;;/b;8-5-
• InChIKey: ZIGULQBPSQPLGP-QBBOVCHSSA-N
• XLogP: 9.74
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.98
LogP ≤ 5	9.74
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 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?

The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium (CID 164756941) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium.

What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?

The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is CC(C)(C)c1cc(-c2nc3sc4ccccc4c3s2)[c-]c2ccccc12.CC(C)C(=O)/C=C(\O)C(C)C.[Ir].

What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?

The InChIKey is ZIGULQBPSQPLGP-QBBOVCHSSA-N. The full InChI is InChI=1S/C23H18NS2.C9H16O2.Ir/c1-23(2,3)18-13-15(12-14-8-4-5-9-16(14)18)21-24-22-20(26-21)17-10-6-7-11-19(17)25-22;1-6(2)8(10)5-9(11)7(3)4;/h4-11,13H,1-3H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;.

What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium has a molecular weight of 720.98 g/mol, XLogP of 9.74, 4 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)-[1]benzothiolo[2,3-d][1,3]thiazole;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is sourced from PubChem (CID 164756941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).