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

C46H33IrN3O-2 — CID 176779542

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

iridium;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine (PubChem CID 176779542) has the molecular formula C46H33IrN3O-2 and a molecular weight of 836.01 g/mol. Its IUPAC name is iridium;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
• PubChem CID: 176779542
• Molecular Formula: C46H33IrN3O-2
• Molecular Weight: 836.01 g/mol
• Exact Mass: 836.23
• IUPAC Name: iridium;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
• SMILES: Cc1ccc2c(n1)oc1c(-c3cc(-c4cc5ccc(-c6ccccc6)cc5cc4C)c(C)cn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C35H25N2O.C11H8N.Ir/c1-21-16-27-17-25(24-8-5-4-6-9-24)13-14-26(27)18-31(21)32-19-33(36-20-22(32)2)30-11-7-10-28-29-15-12-23(3)37-35(29)38-34(28)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-20H,1-3H3;1-6,8-9H;/q2*-1
• InChIKey: KRLQCVKVARSLIH-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.01
LogP ≤ 5	11.80
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;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine?

The IUPAC name of iridium;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine (CID 176779542) is iridium;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine.

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

The canonical SMILES for iridium;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine is Cc1ccc2c(n1)oc1c(-c3cc(-c4cc5ccc(-c6ccccc6)cc5cc4C)c(C)cn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is KRLQCVKVARSLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N2O.C11H8N.Ir/c1-21-16-27-17-25(24-8-5-4-6-9-24)13-14-26(27)18-31(21)32-19-33(36-20-22(32)2)30-11-7-10-28-29-15-12-23(3)37-35(29)38-34(28)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-20H,1-3H3;1-6,8-9H;/q2*-1;.

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

iridium;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine has a molecular weight of 836.01 g/mol, XLogP of 11.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine is sourced from PubChem (CID 176779542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).