4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane

C50H48GeIrN2S-2 — CID 166574750

About 4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane

4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane (PubChem CID 166574750) has the molecular formula C50H48GeIrN2S-2 and a molecular weight of 974.85 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
• PubChem CID: 166574750
• Molecular Formula: C50H48GeIrN2S-2
• Molecular Weight: 974.85 g/mol
• Exact Mass: 976.25
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
• SMILES: Cc1cc(-c2[c-]ccc(-c3ccccc3)c2)ncc1[Ge](C)(C)C.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4c(C)cc(C)cc4C)ccc23)c1.[Ir]
• InChI: InChI=1S/C29H26NS.C21H22GeN.Ir/c1-17(2)21-11-12-30-26(15-21)25-8-6-7-24-23-10-9-22(16-27(23)31-29(24)25)28-19(4)13-18(3)14-20(28)5;1-16-13-21(23-15-20(16)22(2,3)4)19-12-8-11-18(14-19)17-9-6-5-7-10-17;/h6-7,9-17H,1-5H3;5-11,13-15H,1-4H3;/q2*-1;/i17D
• InChIKey: IQPFICISVQMXLR-SMYCVDIJSA-N
• XLogP: 13.70
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.85
LogP ≤ 5	13.70
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-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane (CID 166574750) is 4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane is Cc1cc(-c2[c-]ccc(-c3ccccc3)c2)ncc1[Ge](C)(C)C.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cc(-c4c(C)cc(C)cc4C)ccc23)c1.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?

The InChIKey is IQPFICISVQMXLR-SMYCVDIJSA-N. The full InChI is InChI=1S/C29H26NS.C21H22GeN.Ir/c1-17(2)21-11-12-30-26(15-21)25-8-6-7-24-23-10-9-22(16-27(23)31-29(24)25)28-19(4)13-18(3)14-20(28)5;1-16-13-21(23-15-20(16)22(2,3)4)19-12-8-11-18(14-19)17-9-6-5-7-10-17;/h6-7,9-17H,1-5H3;5-11,13-15H,1-4H3;/q2*-1;/i17D;;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?

4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane has a molecular weight of 974.85 g/mol, XLogP of 13.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane is sourced from PubChem (CID 166574750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).