6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C29H38IrNO2Se- — CID 153463413

About 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 153463413) has the molecular formula C29H38IrNO2Se- and a molecular weight of 703.81 g/mol. Its IUPAC name is 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• PubChem CID: 153463413
• Molecular Formula: C29H38IrNO2Se-
• Molecular Weight: 703.81 g/mol
• Exact Mass: 705.17
• IUPAC Name: 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(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.Cc1[c-]c(-c2ccc3cc[se]c3n2)cc(C(C)(C)C)c1.[Ir]
• InChI: InChI=1S/C18H18NSe.C11H20O2.Ir/c1-12-9-14(11-15(10-12)18(2,3)4)16-6-5-13-7-8-20-17(13)19-16;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-8,10-11H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: OGEVUMCOZBNGBV-HXIBTQJOSA-N
• XLogP: 7.45
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.81
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The IUPAC name of 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 153463413) is 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

What is the SMILES notation for 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The canonical SMILES for 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(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.Cc1[c-]c(-c2ccc3cc[se]c3n2)cc(C(C)(C)C)c1.[Ir].

What is the InChIKey of 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The InChIKey is OGEVUMCOZBNGBV-HXIBTQJOSA-N. The full InChI is InChI=1S/C18H18NSe.C11H20O2.Ir/c1-12-9-14(11-15(10-12)18(2,3)4)16-6-5-13-7-8-20-17(13)19-16;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-8,10-11H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

What are the key properties of 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 703.81 g/mol, XLogP of 7.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 153463413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).