iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C47H38F3IrN3SSi-2 — CID 156658020

About iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 156658020) has the molecular formula C47H38F3IrN3SSi-2 and a molecular weight of 954.21 g/mol. Its IUPAC name is iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 156658020
• Molecular Formula: C47H38F3IrN3SSi-2
• Molecular Weight: 954.21 g/mol
• Exact Mass: 954.21
• IUPAC Name: iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Fc1cc(F)c2sc3c(-c4nc5ccccc5n4-c4ccc5ccccc5c4)[c-]cc(F)c3c2c1.[Ir]
• InChI: InChI=1S/C29H14F3N2S.C18H24NSi.Ir/c30-18-14-21-26-22(31)12-11-20(28(26)35-27(21)23(32)15-18)29-33-24-7-3-4-8-25(24)34(29)19-10-9-16-5-1-2-6-17(16)13-19;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h1-10,12-15H;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: CXWFJTUVUCODEV-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.21
LogP ≤ 5	12.72
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 iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 156658020) is iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

What is the SMILES notation for iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The canonical SMILES for iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Fc1cc(F)c2sc3c(-c4nc5ccccc5n4-c4ccc5ccccc5c4)[c-]cc(F)c3c2c1.[Ir].

What is the InChIKey of iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The InChIKey is CXWFJTUVUCODEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14F3N2S.C18H24NSi.Ir/c30-18-14-21-26-22(31)12-11-20(28(26)35-27(21)23(32)15-18)29-33-24-7-3-4-8-25(24)34(29)19-10-9-16-5-1-2-6-17(16)13-19;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h1-10,12-15H;6-9,12-14H,11H2,1-5H3;/q2*-1;.

What are the key properties of iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 954.21 g/mol, XLogP of 12.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 156658020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).