4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane

C55H50GeIrN2S-2 — CID 169039124

About 4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane

4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane (PubChem CID 169039124) has the molecular formula C55H50GeIrN2S-2 and a molecular weight of 1038.93 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
• PubChem CID: 169039124
• Molecular Formula: C55H50GeIrN2S-2
• Molecular Weight: 1038.93 g/mol
• Exact Mass: 1040.27
• IUPAC Name: 4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
• SMILES: CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2sc2c(-c4ccccc4)cc(-c4ccccc4)cc23)c1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Ge](C)(C)C)cn2)cc1-c1ccccc1.[Ir]
• InChI: InChI=1S/C34H28NS.C21H22GeN.Ir/c1-34(2,3)22-23-17-18-35-31(19-23)28-16-10-15-27-30-21-26(24-11-6-4-7-12-24)20-29(33(30)36-32(27)28)25-13-8-5-9-14-25;1-16-10-11-18(14-20(16)17-8-6-5-7-9-17)21-13-12-19(15-23-21)22(2,3)4;/h4-15,17-21H,22H2,1-3H3;5-10,12-15H,1-4H3;/q2*-1;/i;1D3
• InChIKey: BTWISSPOONMAEJ-ICMJTWPQSA-N
• XLogP: 14.91
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.93
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The IUPAC name of 4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane (CID 169039124) is 4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane.

What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The canonical SMILES for 4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane is CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2sc2c(-c4ccccc4)cc(-c4ccccc4)cc23)c1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Ge](C)(C)C)cn2)cc1-c1ccccc1.[Ir].

What is the InChIKey of 4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The InChIKey is BTWISSPOONMAEJ-ICMJTWPQSA-N. The full InChI is InChI=1S/C34H28NS.C21H22GeN.Ir/c1-34(2,3)22-23-17-18-35-31(19-23)28-16-10-15-27-30-21-26(24-11-6-4-7-12-24)20-29(33(30)36-32(27)28)25-13-8-5-9-14-25;1-16-10-11-18(14-20(16)17-8-6-5-7-9-17)21-13-12-19(15-23-21)22(2,3)4;/h4-15,17-21H,22H2,1-3H3;5-10,12-15H,1-4H3;/q2*-1;/i;1D3;.

What are the key properties of 4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane has a molecular weight of 1038.93 g/mol, XLogP of 14.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane is sourced from PubChem (CID 169039124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).