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

C43H48IrN3O3- — CID 169044024

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

5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4-diphenylimidazo[4,5-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 169044024) has the molecular formula C43H48IrN3O3- and a molecular weight of 847.09 g/mol. Its IUPAC name is 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4-diphenylimidazo[4,5-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4-diphenylimidazo[4,5-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 169044024
• Molecular Formula: C43H48IrN3O3-
• Molecular Weight: 847.09 g/mol
• Exact Mass: 847.33
• IUPAC Name: 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4-diphenylimidazo[4,5-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1cc(-c2nc3oc(-c4ccccc4)nc3n2-c2ccccc2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C30H24N3O.C13H24O2.Ir/c1-30(2,3)25-19-22(18-21-14-10-11-17-24(21)25)26-31-29-27(33(26)23-15-8-5-9-16-23)32-28(34-29)20-12-6-4-7-13-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-17,19H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: TXXCTHIBJBSDCK-DZTQYQPZSA-N
• XLogP: 11.47
• TPSA: 81.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.09
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4-diphenylimidazo[4,5-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4-diphenylimidazo[4,5-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 169044024) is 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4-diphenylimidazo[4,5-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

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

The canonical SMILES for 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4-diphenylimidazo[4,5-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2nc3oc(-c4ccccc4)nc3n2-c2ccccc2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

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

The InChIKey is TXXCTHIBJBSDCK-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H24N3O.C13H24O2.Ir/c1-30(2,3)25-19-22(18-21-14-10-11-17-24(21)25)26-31-29-27(33(26)23-15-8-5-9-16-23)32-28(34-29)20-12-6-4-7-13-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-17,19H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

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

5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4-diphenylimidazo[4,5-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 847.09 g/mol, XLogP of 11.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4-diphenylimidazo[4,5-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 169044024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).