8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene

C41H36IrN4O-2 — CID 170777076

About 8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene

8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene (PubChem CID 170777076) has the molecular formula C41H36IrN4O-2 and a molecular weight of 792.98 g/mol. Its IUPAC name is 8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene.

Molecular Properties

• Compound Name: 8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene
• PubChem CID: 170777076
• Molecular Formula: C41H36IrN4O-2
• Molecular Weight: 792.98 g/mol
• Exact Mass: 793.25
• IUPAC Name: 8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene
• SMILES: CC(C)c1cc2c3c(c1)nc(-c1[c-]cccc1)n3CC=C2.Cc1ccc2c(n1)oc1c(-c3cc(C4CCCC4)ccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C22H19N2O.C19H17N2.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;1-13(2)16-11-15-9-6-10-21-18(15)17(12-16)20-19(21)14-7-4-3-5-8-14;/h4,7,9-13,15H,2-3,5-6H2,1H3;3-7,9,11-13H,10H2,1-2H3;/q2*-1
• InChIKey: AYRSORXVYSQYMN-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.98
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene?

The IUPAC name of 8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene (CID 170777076) is 8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene.

What is the SMILES notation for 8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene?

The canonical SMILES for 8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene is CC(C)c1cc2c3c(c1)nc(-c1[c-]cccc1)n3CC=C2.Cc1ccc2c(n1)oc1c(-c3cc(C4CCCC4)ccn3)[c-]ccc12.[Ir].

What is the InChIKey of 8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene?

The InChIKey is AYRSORXVYSQYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O.C19H17N2.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;1-13(2)16-11-15-9-6-10-21-18(15)17(12-16)20-19(21)14-7-4-3-5-8-14;/h4,7,9-13,15H,2-3,5-6H2,1H3;3-7,9,11-13H,10H2,1-2H3;/q2*-1;.

What are the key properties of 8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene?

8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene has a molecular weight of 792.98 g/mol, XLogP of 10.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-cyclopentyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene is sourced from PubChem (CID 170777076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).