2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane

C46H45GeIrN3S-2 — CID 156659530

About 2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane

2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane (PubChem CID 156659530) has the molecular formula C46H45GeIrN3S-2 and a molecular weight of 939.80 g/mol. Its IUPAC name is 2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane.

Molecular Properties

• Compound Name: 2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
• PubChem CID: 156659530
• Molecular Formula: C46H45GeIrN3S-2
• Molecular Weight: 939.80 g/mol
• Exact Mass: 941.24
• IUPAC Name: 2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc3sc4ccccc4c3c2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Ge](C)(C)C)cn2)cc1.[Ir]
• InChI: InChI=1S/C31H27N2S.C15H18GeN.Ir/c1-19(2)22-11-9-12-23(20(3)4)30(22)33-27-14-7-6-13-26(27)32-31(33)21-16-17-29-25(18-21)24-10-5-8-15-28(24)34-29;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h5-15,17-20H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i;1D3
• InChIKey: APLFANHFYICCSQ-ICMJTWPQSA-N
• XLogP: 12.51
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.80
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The IUPAC name of 2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane (CID 156659530) is 2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane.

What is the SMILES notation for 2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The canonical SMILES for 2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc3sc4ccccc4c3c2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Ge](C)(C)C)cn2)cc1.[Ir].

What is the InChIKey of 2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The InChIKey is APLFANHFYICCSQ-ICMJTWPQSA-N. The full InChI is InChI=1S/C31H27N2S.C15H18GeN.Ir/c1-19(2)22-11-9-12-23(20(3)4)30(22)33-27-14-7-6-13-26(27)32-31(33)21-16-17-29-25(18-21)24-10-5-8-15-28(24)34-29;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h5-15,17-20H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i;1D3;.

What are the key properties of 2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane has a molecular weight of 939.80 g/mol, XLogP of 12.51, 7 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-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane is sourced from PubChem (CID 156659530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).