2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C45H37IrN3SSi-2 — CID 156658342

About 2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 156658342) has the molecular formula C45H37IrN3SSi-2 and a molecular weight of 872.18 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 156658342
• Molecular Formula: C45H37IrN3SSi-2
• Molecular Weight: 872.18 g/mol
• Exact Mass: 872.21
• IUPAC Name: 2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cccc(C)c1-n1c(-c2[c-]ccc3c2sc2ccccc23)nc2cc3ccccc3cc21.[Ir]
• InChI: InChI=1S/C31H21N2S.C14H16NSi.Ir/c1-19-9-7-10-20(2)29(19)33-27-18-22-12-4-3-11-21(22)17-26(27)32-31(33)25-15-8-14-24-23-13-5-6-16-28(23)34-30(24)25;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-14,16-18H,1-2H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: HGDNVTPTDGBSKD-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.18
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 156658342) is 2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cccc(C)c1-n1c(-c2[c-]ccc3c2sc2ccccc23)nc2cc3ccccc3cc21.[Ir].

What is the InChIKey of 2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is HGDNVTPTDGBSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N2S.C14H16NSi.Ir/c1-19-9-7-10-20(2)29(19)33-27-18-22-12-4-3-11-21(22)17-26(27)32-31(33)25-15-8-14-24-23-13-5-6-16-28(23)34-30(24)25;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-14,16-18H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 872.18 g/mol, XLogP of 11.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 156658342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).