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

C36H28IrN4O-2 — CID 170777117

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

iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene (PubChem CID 170777117) has the molecular formula C36H28IrN4O-2 and a molecular weight of 724.86 g/mol. Its IUPAC name is iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;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: iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene
• PubChem CID: 170777117
• Molecular Formula: C36H28IrN4O-2
• Molecular Weight: 724.86 g/mol
• Exact Mass: 725.19
• IUPAC Name: iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;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(-c3ccccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C19H17N2.C17H11N2O.Ir/c1-13(2)16-11-15-9-6-10-21-18(15)17(12-16)20-19(21)14-7-4-3-5-8-14;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;/h3-7,9,11-13H,10H2,1-2H3;2-5,7-10H,1H3;/q2*-1
• InChIKey: SPGPWMCFBSRSMN-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	8.80
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 iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;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 iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-6-propan-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaene (CID 170777117) is iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;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 iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;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 iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;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(-c3ccccn3)[c-]ccc12.[Ir].

What is the InChIKey of iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;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 SPGPWMCFBSRSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2.C17H11N2O.Ir/c1-13(2)16-11-15-9-6-10-21-18(15)17(12-16)20-19(21)14-7-4-3-5-8-14;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;/h3-7,9,11-13H,10H2,1-2H3;2-5,7-10H,1H3;/q2*-1;.

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

iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;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 724.86 g/mol, XLogP of 8.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;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 170777117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).