(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline

C30H38IrNO2- — CID 59348490

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline (PubChem CID 59348490) has the molecular formula C30H38IrNO2- and a molecular weight of 636.86 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline.

Molecular Properties

• Compound Name: (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
• PubChem CID: 59348490
• Molecular Formula: C30H38IrNO2-
• Molecular Weight: 636.86 g/mol
• Exact Mass: 637.25
• IUPAC Name: (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
• SMILES: CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2cc(C)c3ccccc3n2)cc(C)c1C.[Ir]
• InChI: InChI=1S/C19H18N.C11H20O2.Ir/c1-12-9-16(10-13(2)15(12)4)19-11-14(3)17-7-5-6-8-18(17)20-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-9,11H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: NSLFHPLPYKRECE-HXIBTQJOSA-N
• XLogP: 8.02
• 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	636.86
LogP ≤ 5	8.02
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 (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline?

The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline (CID 59348490) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline.

What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline?

The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2cc(C)c3ccccc3n2)cc(C)c1C.[Ir].

What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline?

The InChIKey is NSLFHPLPYKRECE-HXIBTQJOSA-N. The full InChI is InChI=1S/C19H18N.C11H20O2.Ir/c1-12-9-16(10-13(2)15(12)4)19-11-14(3)17-7-5-6-8-18(17)20-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-9,11H,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;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline?

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline has a molecular weight of 636.86 g/mol, XLogP of 8.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline is sourced from PubChem (CID 59348490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).