iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C47H35IrN3O-2 — CID 176778801

About iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 176778801) has the molecular formula C47H35IrN3O-2 and a molecular weight of 850.03 g/mol. Its IUPAC name is iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 176778801
• Molecular Formula: C47H35IrN3O-2
• Molecular Weight: 850.03 g/mol
• Exact Mass: 850.24
• IUPAC Name: iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc5cc(-c6ccccc6)ccc5c4C)ccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C34H23N2O.C13H12N.Ir/c1-21-11-14-30-29-9-6-10-31(33(29)37-34(30)36-21)32-20-26(17-18-35-32)28-16-13-25-19-24(12-15-27(25)22(28)2)23-7-4-3-5-8-23;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-9,11-20H,1-2H3;3-6,8-9H,1-2H3;/q2*-1
• InChIKey: GDFGKMSEJPLLAV-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.03
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 176778801) is iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc5cc(-c6ccccc6)ccc5c4C)ccn3)[c-]ccc12.[Ir].

What is the InChIKey of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is GDFGKMSEJPLLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N2O.C13H12N.Ir/c1-21-11-14-30-29-9-6-10-31(33(29)37-34(30)36-21)32-20-26(17-18-35-32)28-16-13-25-19-24(12-15-27(25)22(28)2)23-7-4-3-5-8-23;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-9,11-20H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;.

What are the key properties of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 850.03 g/mol, XLogP of 12.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 176778801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).