4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane

C46H46GeIrN2S-2 — CID 166576937

About 4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane

4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane (PubChem CID 166576937) has the molecular formula C46H46GeIrN2S-2 and a molecular weight of 930.82 g/mol. Its IUPAC name is 4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane.

Molecular Properties

• Compound Name: 4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
• PubChem CID: 166576937
• Molecular Formula: C46H46GeIrN2S-2
• Molecular Weight: 930.82 g/mol
• Exact Mass: 932.27
• IUPAC Name: 4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
• SMILES: [2H]C([2H])([2H])C([2H])(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1)C1CCCC1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c([Ge](C)(C)C)cn2)cc1.[Ir]
• InChI: InChI=1S/C30H26NS.C16H20GeN.Ir/c1-20(21-8-5-6-9-21)23-16-17-31-28(18-23)27-13-7-12-26-25-15-14-24(19-29(25)32-30(26)27)22-10-3-2-4-11-22;1-12-6-8-14(9-7-12)16-10-13(2)15(11-18-16)17(3,4)5;/h2-4,7,10-12,14-21H,5-6,8-9H2,1H3;6-8,10-11H,1-5H3;/q2*-1;/i1D3,20D;1D3
• InChIKey: ASPCNLVFAOEHCP-NROJXUOJSA-N
• XLogP: 12.59
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.82
LogP ≤ 5	12.59
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-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The IUPAC name of 4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane (CID 166576937) is 4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane.

What is the SMILES notation for 4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The canonical SMILES for 4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane is [2H]C([2H])([2H])C([2H])(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1)C1CCCC1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c([Ge](C)(C)C)cn2)cc1.[Ir].

What is the InChIKey of 4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The InChIKey is ASPCNLVFAOEHCP-NROJXUOJSA-N. The full InChI is InChI=1S/C30H26NS.C16H20GeN.Ir/c1-20(21-8-5-6-9-21)23-16-17-31-28(18-23)27-13-7-12-26-25-15-14-24(19-29(25)32-30(26)27)22-10-3-2-4-11-22;1-12-6-8-14(9-7-12)16-10-13(2)15(11-18-16)17(3,4)5;/h2-4,7,10-12,14-21H,5-6,8-9H2,1H3;6-8,10-11H,1-5H3;/q2*-1;/i1D3,20D;1D3;.

What are the key properties of 4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane has a molecular weight of 930.82 g/mol, XLogP of 12.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane is sourced from PubChem (CID 166576937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).