2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C54H49IrN3Si-2 — CID 156658598

About 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 156658598) has the molecular formula C54H49IrN3Si-2 and a molecular weight of 960.31 g/mol. Its IUPAC name is 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 156658598
• Molecular Formula: C54H49IrN3Si-2
• Molecular Weight: 960.31 g/mol
• Exact Mass: 960.33
• IUPAC Name: 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC1(C)c2c[c-]c(-c3nc4cc5ccccc5cc4n3-c3cccc4ccccc34)cc2-c2ccccc21.[Ir]
• InChI: InChI=1S/C36H25N2.C18H24NSi.Ir/c1-36(2)30-16-8-7-15-28(30)29-20-26(18-19-31(29)36)35-37-32-21-24-11-3-4-12-25(24)22-34(32)38(35)33-17-9-13-23-10-5-6-14-27(23)33;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-17,19-22H,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: VWVQKMHDYDALGB-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.31
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 156658598) is 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

What is the SMILES notation for 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The canonical SMILES for 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC1(C)c2c[c-]c(-c3nc4cc5ccccc5cc4n3-c3cccc4ccccc34)cc2-c2ccccc21.[Ir].

What is the InChIKey of 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The InChIKey is VWVQKMHDYDALGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N2.C18H24NSi.Ir/c1-36(2)30-16-8-7-15-28(30)29-20-26(18-19-31(29)36)35-37-32-21-24-11-3-4-12-25(24)22-34(32)38(35)33-17-9-13-23-10-5-6-14-27(23)33;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-17,19-22H,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.

What are the key properties of 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 960.31 g/mol, XLogP of 13.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-3-naphthalen-1-ylbenzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 156658598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).