(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide

C27H33IrN2O3- — CID 170518832

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide (PubChem CID 170518832) has the molecular formula C27H33IrN2O3- and a molecular weight of 625.79 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide.

Molecular Properties

• Compound Name: (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide
• PubChem CID: 170518832
• Molecular Formula: C27H33IrN2O3-
• Molecular Weight: 625.79 g/mol
• Exact Mass: 626.21
• IUPAC Name: (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide
• SMILES: CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1cnc2c3c(oc2c1-c1ccccn1)CCCC3
• InChI: InChI=1S/C16H13N2O.C11H20O2.Ir/c1-2-7-14-12(5-1)15-16(19-14)11(8-10-18-15)13-6-3-4-9-17-13;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-4,6,9-10H,1-2,5,7H2;7,12H,1-6H3;/q-1;;/b;8-7-
• InChIKey: MEKDXCZERZRTQD-HXIBTQJOSA-N
• XLogP: 6.66
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	6.66
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 (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide?

The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide (CID 170518832) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide.

What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide?

The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1cnc2c3c(oc2c1-c1ccccn1)CCCC3.

What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide?

The InChIKey is MEKDXCZERZRTQD-HXIBTQJOSA-N. The full InChI is InChI=1S/C16H13N2O.C11H20O2.Ir/c1-2-7-14-12(5-1)15-16(19-14)11(8-10-18-15)13-6-3-4-9-17-13;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-4,6,9-10H,1-2,5,7H2;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-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide?

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide has a molecular weight of 625.79 g/mol, XLogP of 6.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide is sourced from PubChem (CID 170518832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).