8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine

C51H56IrN4O4-2 — CID 169033702

About 8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine

8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine (PubChem CID 169033702) has the molecular formula C51H56IrN4O4-2 and a molecular weight of 987.29 g/mol. Its IUPAC name is 8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine.

Molecular Properties

• Compound Name: 8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine
• PubChem CID: 169033702
• Molecular Formula: C51H56IrN4O4-2
• Molecular Weight: 987.29 g/mol
• Exact Mass: 987.43
• IUPAC Name: 8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine
• SMILES: CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4CCCC4)ccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(/C(C=C)=N/C)[c-]ccc12.[Ir]
• InChI: InChI=1S/C22H19N2O.C16H13N2O.C13H24O2.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;1-4-14(17-3)13-7-5-6-11-12-9-8-10(2)18-16(12)19-15(11)13;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4,7,9-13,15H,2-3,5-6H2,1H3;4-6,8-9H,1H2,2-3H3;9,14H,7-8H2,1-6H3;/q2*-1;;/b;17-14+;10-9-;/i1D3;2D3
• InChIKey: OFLGHTNIRXUTRV-YYXWEVTESA-N
• XLogP: 13.37
• TPSA: 114.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.29
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine?

The IUPAC name of 8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine (CID 169033702) is 8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine.

What is the SMILES notation for 8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine?

The canonical SMILES for 8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4CCCC4)ccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(/C(C=C)=N/C)[c-]ccc12.[Ir].

What is the InChIKey of 8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine?

The InChIKey is OFLGHTNIRXUTRV-YYXWEVTESA-N. The full InChI is InChI=1S/C22H19N2O.C16H13N2O.C13H24O2.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;1-4-14(17-3)13-7-5-6-11-12-9-8-10(2)18-16(12)19-15(11)13;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4,7,9-13,15H,2-3,5-6H2,1H3;4-6,8-9H,1H2,2-3H3;9,14H,7-8H2,1-6H3;/q2*-1;;/b;17-14+;10-9-;/i1D3;2D3;;.

What are the key properties of 8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine?

8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine has a molecular weight of 987.29 g/mol, XLogP of 13.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-cyclopentyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;N-methyl-1-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]prop-2-en-1-imine is sourced from PubChem (CID 169033702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).