4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane

C49H46GeIrN2S-2 — CID 166576106

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

4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane (PubChem CID 166576106) has the molecular formula C49H46GeIrN2S-2 and a molecular weight of 960.82 g/mol. Its IUPAC name is 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane.

Molecular Properties

• Compound Name: 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
• PubChem CID: 166576106
• Molecular Formula: C49H46GeIrN2S-2
• Molecular Weight: 960.82 g/mol
• Exact Mass: 962.23
• IUPAC Name: 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
• SMILES: Cc1cc(-c2[c-]cc(-c3ccccc3)cc2)ncc1[Ge](C)(C)C.[2H]C(C)(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1)C(C)C.[Ir]
• InChI: InChI=1S/C28H24NS.C21H22GeN.Ir/c1-18(2)19(3)21-14-15-29-26(16-21)25-11-7-10-24-23-13-12-22(17-27(23)30-28(24)25)20-8-5-4-6-9-20;1-16-14-21(23-15-20(16)22(2,3)4)19-12-10-18(11-13-19)17-8-6-5-7-9-17;/h4-10,12-19H,1-3H3;5-12,14-15H,1-4H3;/q2*-1;/i19D
• InChIKey: OQSYYUZIWBOJNC-XYBMBZJXSA-N
• XLogP: 13.41
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.82
LogP ≤ 5	13.41
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-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?

The IUPAC name of 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane (CID 166576106) is 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane.

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

The canonical SMILES for 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane is Cc1cc(-c2[c-]cc(-c3ccccc3)cc2)ncc1[Ge](C)(C)C.[2H]C(C)(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1)C(C)C.[Ir].

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

The InChIKey is OQSYYUZIWBOJNC-XYBMBZJXSA-N. The full InChI is InChI=1S/C28H24NS.C21H22GeN.Ir/c1-18(2)19(3)21-14-15-29-26(16-21)25-11-7-10-24-23-13-12-22(17-27(23)30-28(24)25)20-8-5-4-6-9-20;1-16-14-21(23-15-20(16)22(2,3)4)19-12-10-18(11-13-19)17-8-6-5-7-9-17;/h4-10,12-19H,1-3H3;5-12,14-15H,1-4H3;/q2*-1;/i19D;;.

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

4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane has a molecular weight of 960.82 g/mol, XLogP of 13.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane is sourced from PubChem (CID 166576106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).