8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium

C33H39IrN2O3- — CID 169033660

About 8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium

8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (PubChem CID 169033660) has the molecular formula C33H39IrN2O3- and a molecular weight of 707.93 g/mol. Its IUPAC name is 8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
• PubChem CID: 169033660
• Molecular Formula: C33H39IrN2O3-
• Molecular Weight: 707.93 g/mol
• Exact Mass: 708.28
• IUPAC Name: 8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
• SMILES: CC(C)CC(=O)/C=C(\O)CC(C)C.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4([2H])CCCC4)ccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C22H19N2O.C11H20O2.Ir/c1-14-9-10-18-17-7-4-8-19(21(17)25-22(18)24-14)20-13-16(11-12-23-20)15-5-2-3-6-15;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4,7,9-13,15H,2-3,5-6H2,1H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;/i1D3,15D
• InChIKey: FNGDCGNNQYAUHR-JMQWVULQSA-N
• XLogP: 8.90
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.93
LogP ≤ 5	8.90
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 8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

The IUPAC name of 8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (CID 169033660) is 8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.

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

The canonical SMILES for 8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is CC(C)CC(=O)/C=C(\O)CC(C)C.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4([2H])CCCC4)ccn3)[c-]ccc12.[Ir].

What is the InChIKey of 8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

The InChIKey is FNGDCGNNQYAUHR-JMQWVULQSA-N. The full InChI is InChI=1S/C22H19N2O.C11H20O2.Ir/c1-14-9-10-18-17-7-4-8-19(21(17)25-22(18)24-14)20-13-16(11-12-23-20)15-5-2-3-6-15;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4,7,9-13,15H,2-3,5-6H2,1H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;/i1D3,15D;;.

What are the key properties of 8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium has a molecular weight of 707.93 g/mol, XLogP of 8.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(1-deuteriocyclopentyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 169033660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).