8-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

C39H31FGeIrN4O-2 — CID 156669314

About 8-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

8-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 156669314) has the molecular formula C39H31FGeIrN4O-2 and a molecular weight of 855.53 g/mol. Its IUPAC name is 8-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: 8-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• PubChem CID: 156669314
• Molecular Formula: C39H31FGeIrN4O-2
• Molecular Weight: 855.53 g/mol
• Exact Mass: 857.13
• IUPAC Name: 8-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• SMILES: C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.Fc1c[c-]c(-c2nc3ccccc3n2Cc2ccccc2)c2oc3ncccc3c12.[Ir]
• InChI: InChI=1S/C25H15FN3O.C14H16GeN.Ir/c26-19-13-12-18(23-22(19)17-9-6-14-27-25(17)30-23)24-28-20-10-4-5-11-21(20)29(24)15-16-7-2-1-3-8-16;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h1-11,13-14H,15H2;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: XKLHNACXOVYZPA-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.53
LogP ≤ 5	9.08
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-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The IUPAC name of 8-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 156669314) is 8-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for 8-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The canonical SMILES for 8-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.Fc1c[c-]c(-c2nc3ccccc3n2Cc2ccccc2)c2oc3ncccc3c12.[Ir].

What is the InChIKey of 8-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The InChIKey is XKLHNACXOVYZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FN3O.C14H16GeN.Ir/c26-19-13-12-18(23-22(19)17-9-6-14-27-25(17)30-23)24-28-20-10-4-5-11-21(20)29(24)15-16-7-2-1-3-8-16;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h1-11,13-14H,15H2;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 8-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

8-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 855.53 g/mol, XLogP of 9.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-benzylbenzimidazol-2-yl)-5-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 156669314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).