1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C36H43IrN2O2Se- — CID 166570532

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 166570532) has the molecular formula C36H43IrN2O2Se- and a molecular weight of 806.93 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 166570532
• Molecular Formula: C36H43IrN2O2Se-
• Molecular Weight: 806.93 g/mol
• Exact Mass: 808.21
• IUPAC Name: 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1cc(-c2ncc3[se]c4ccccc4n23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C23H19N2Se.C13H24O2.Ir/c1-23(2,3)18-13-16(12-15-8-4-5-9-17(15)18)22-24-14-21-25(22)19-10-6-7-11-20(19)26-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13-14H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: QDAPTOOGQJGQBS-DZTQYQPZSA-N
• XLogP: 9.33
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.93
LogP ≤ 5	9.33
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': 'heavy_metal', '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)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 166570532) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2ncc3[se]c4ccccc4n23)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is QDAPTOOGQJGQBS-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H19N2Se.C13H24O2.Ir/c1-23(2,3)18-13-16(12-15-8-4-5-9-17(15)18)22-24-14-21-25(22)19-10-6-7-11-20(19)26-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13-14H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 806.93 g/mol, XLogP of 9.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 166570532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).