6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C45H41F3IrN4OSi-2 — CID 156672241

About 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 156672241) has the molecular formula C45H41F3IrN4OSi-2 and a molecular weight of 931.15 g/mol. Its IUPAC name is 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 156672241
• Molecular Formula: C45H41F3IrN4OSi-2
• Molecular Weight: 931.15 g/mol
• Exact Mass: 931.26
• IUPAC Name: 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C(F)(F)F)ncc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C31H25F3N3O.C14H16NSi.Ir/c1-17(2)19-9-7-10-20(18(3)4)28(19)37-25-14-6-5-13-24(25)36-30(37)22-12-8-11-21-23-16-35-27(31(32,33)34)15-26(23)38-29(21)22;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-18H,1-4H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: PMYBLWFBCBJBTN-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.15
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 156672241) is 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C(F)(F)F)ncc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is PMYBLWFBCBJBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N3O.C14H16NSi.Ir/c1-17(2)19-9-7-10-20(18(3)4)28(19)37-25-14-6-5-13-24(25)36-30(37)22-12-8-11-21-23-16-35-27(31(32,33)34)15-26(23)38-29(21)22;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-18H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 931.15 g/mol, XLogP of 12.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 156672241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).