4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C36H40IrNO2S- — CID 166570232

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 166570232) has the molecular formula C36H40IrNO2S- and a molecular weight of 743.01 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• PubChem CID: 166570232
• Molecular Formula: C36H40IrNO2S-
• Molecular Weight: 743.01 g/mol
• Exact Mass: 743.24
• IUPAC Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• SMILES: CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)(C)c1cc(-c2nc3ccccc3c3ccsc23)[c-]c2ccccc12.[Ir]
• InChI: InChI=1S/C25H20NS.C11H20O2.Ir/c1-25(2,3)21-15-17(14-16-8-4-5-9-18(16)21)23-24-20(12-13-27-24)19-10-6-7-11-22(19)26-23;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-13,15H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: INHUYQCFMWJYOW-HXIBTQJOSA-N
• XLogP: 10.45
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.01
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 166570232) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)(C)c1cc(-c2nc3ccccc3c3ccsc23)[c-]c2ccccc12.[Ir].

What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The InChIKey is INHUYQCFMWJYOW-HXIBTQJOSA-N. The full InChI is InChI=1S/C25H20NS.C11H20O2.Ir/c1-25(2,3)21-15-17(14-16-8-4-5-9-18(16)21)23-24-20(12-13-27-24)19-10-6-7-11-22(19)26-23;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-13,15H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 743.01 g/mol, XLogP of 10.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 166570232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).