5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C27H38IrNO2- — CID 59661593

About 5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 59661593) has the molecular formula C27H38IrNO2- and a molecular weight of 600.82 g/mol. Its IUPAC name is 5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
• PubChem CID: 59661593
• Molecular Formula: C27H38IrNO2-
• Molecular Weight: 600.82 g/mol
• Exact Mass: 601.25
• IUPAC Name: 5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(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)c1ccc(C2=[C-]C=CC=CC2)nc1.[Ir]
• InChI: InChI=1S/C16H18N.C11H20O2.Ir/c1-16(2,3)14-10-11-15(17-12-14)13-8-6-4-5-7-9-13;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-7,10-12H,8H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: MECRBLFCPJSQCA-HXIBTQJOSA-N
• XLogP: 7.17
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.82
LogP ≤ 5	7.17
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The IUPAC name of 5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 59661593) is 5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

What is the SMILES notation for 5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The canonical SMILES for 5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(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)c1ccc(C2=[C-]C=CC=CC2)nc1.[Ir].

What is the InChIKey of 5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

The InChIKey is MECRBLFCPJSQCA-HXIBTQJOSA-N. The full InChI is InChI=1S/C16H18N.C11H20O2.Ir/c1-16(2,3)14-10-11-15(17-12-14)13-8-6-4-5-7-9-13;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-7,10-12H,8H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

What are the key properties of 5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?

5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 600.82 g/mol, XLogP of 7.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-cyclohepta-1,3,5-trien-1-ylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 59661593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).