2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

C50H37F2IrN7O-2 — CID 171051869

About 2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (PubChem CID 171051869) has the molecular formula C50H37F2IrN7O-2 and a molecular weight of 982.11 g/mol. Its IUPAC name is 2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
• PubChem CID: 171051869
• Molecular Formula: C50H37F2IrN7O-2
• Molecular Weight: 982.11 g/mol
• Exact Mass: 982.27
• IUPAC Name: 2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2nc(-c4nc(F)nc(F)n4)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C39H29F2N6O.C11H8N.Ir/c1-21(2)28-19-24(23-11-6-5-7-12-23)20-29(22(3)4)33(28)47-32-16-9-8-15-30(32)42-36(47)27-14-10-13-25-26-17-18-31(43-37(26)48-34(25)27)35-44-38(40)46-39(41)45-35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-13,15-22H,1-4H3;1-6,8-9H;/q2*-1
• InChIKey: LDRISHRHGSAARK-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 95.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.11
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The IUPAC name of 2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (CID 171051869) is 2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

What is the SMILES notation for 2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The canonical SMILES for 2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2nc(-c4nc(F)nc(F)n4)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The InChIKey is LDRISHRHGSAARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29F2N6O.C11H8N.Ir/c1-21(2)28-19-24(23-11-6-5-7-12-23)20-29(22(3)4)33(28)47-32-16-9-8-15-30(32)42-36(47)27-14-10-13-25-26-17-18-31(43-37(26)48-34(25)27)35-44-38(40)46-39(41)45-35;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-13,15-22H,1-4H3;1-6,8-9H;/q2*-1;.

What are the key properties of 2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine has a molecular weight of 982.11 g/mol, XLogP of 12.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 171051869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).