2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C36H34IrNO4- — CID 155626295

About 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155626295) has the molecular formula C36H34IrNO4- and a molecular weight of 736.89 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 155626295
• Molecular Formula: C36H34IrNO4-
• Molecular Weight: 736.89 g/mol
• Exact Mass: 737.21
• IUPAC Name: 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1cc(C(C)(C)C)cc(C)c1-c1cc2cc(-c3[c-]ccc4c3oc3ccccc34)ncc2o1.[Ir]
• InChI: InChI=1S/C31H26NO2.C5H8O2.Ir/c1-18-13-21(31(3,4)5)14-19(2)29(18)27-16-20-15-25(32-17-28(20)33-27)24-11-8-10-23-22-9-6-7-12-26(22)34-30(23)24;1-4(6)3-5(2)7;/h6-10,12-17H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: ZPYWFJHEQIBGII-LWFKIUJUSA-N
• XLogP: 9.81
• TPSA: 76.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.89
LogP ≤ 5	9.81
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-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155626295) is 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1cc(C(C)(C)C)cc(C)c1-c1cc2cc(-c3[c-]ccc4c3oc3ccccc34)ncc2o1.[Ir].

What is the InChIKey of 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is ZPYWFJHEQIBGII-LWFKIUJUSA-N. The full InChI is InChI=1S/C31H26NO2.C5H8O2.Ir/c1-18-13-21(31(3,4)5)14-19(2)29(18)27-16-20-15-25(32-17-28(20)33-27)24-11-8-10-23-22-9-6-7-12-26(22)34-30(23)24;1-4(6)3-5(2)7;/h6-10,12-17H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 736.89 g/mol, XLogP of 9.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155626295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).