(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline

C32H43IrN2O2- — CID 153463228

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline (PubChem CID 153463228) has the molecular formula C32H43IrN2O2- and a molecular weight of 679.93 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline.

Molecular Properties

• Compound Name: (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline
• PubChem CID: 153463228
• Molecular Formula: C32H43IrN2O2-
• Molecular Weight: 679.93 g/mol
• Exact Mass: 680.30
• IUPAC Name: (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline
• SMILES: CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CCC(C)(CC)c1cc(C)[c-]c(-c2cc3ccccc3nn2)c1.[Ir]
• InChI: InChI=1S/C21H23N2.C11H20O2.Ir/c1-5-21(4,6-2)18-12-15(3)11-17(13-18)20-14-16-9-7-8-10-19(16)22-23-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7-10,12-14H,5-6H2,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: TZSDVCSEZKPYSI-HXIBTQJOSA-N
• XLogP: 8.57
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.93
LogP ≤ 5	8.57
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline?

The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline (CID 153463228) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline.

What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline?

The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CCC(C)(CC)c1cc(C)[c-]c(-c2cc3ccccc3nn2)c1.[Ir].

What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline?

The InChIKey is TZSDVCSEZKPYSI-HXIBTQJOSA-N. The full InChI is InChI=1S/C21H23N2.C11H20O2.Ir/c1-5-21(4,6-2)18-12-15(3)11-17(13-18)20-14-16-9-7-8-10-19(16)22-23-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7-10,12-14H,5-6H2,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;.

What are the key properties of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline?

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline has a molecular weight of 679.93 g/mol, XLogP of 8.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline is sourced from PubChem (CID 153463228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).