4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane

C49H44GeIrN2O-2 — CID 166577626

About 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane

4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane (PubChem CID 166577626) has the molecular formula C49H44GeIrN2O-2 and a molecular weight of 942.74 g/mol. Its IUPAC name is 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane.

Molecular Properties

• Compound Name: 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
• PubChem CID: 166577626
• Molecular Formula: C49H44GeIrN2O-2
• Molecular Weight: 942.74 g/mol
• Exact Mass: 944.24
• IUPAC Name: 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
• SMILES: C[Ge](C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)c2)CCCCC1.[Ir]
• InChI: InChI=1S/C29H24NO.C20H20GeN.Ir/c1-3-8-20(9-4-1)22-14-15-24-25-12-7-13-26(29(25)31-28(24)19-22)27-18-23(16-17-30-27)21-10-5-2-6-11-21;1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;/h1,3-4,7-9,12,14-19,21H,2,5-6,10-11H2;4-10,12-15H,1-3H3;/q2*-1;/i21D
• InChIKey: OTBDNGYICRGDOU-LZNRWZRQSA-N
• XLogP: 12.92
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.74
LogP ≤ 5	12.92
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-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?

The IUPAC name of 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane (CID 166577626) is 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane.

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

The canonical SMILES for 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane is C[Ge](C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)c2)CCCCC1.[Ir].

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

The InChIKey is OTBDNGYICRGDOU-LZNRWZRQSA-N. The full InChI is InChI=1S/C29H24NO.C20H20GeN.Ir/c1-3-8-20(9-4-1)22-14-15-24-25-12-7-13-26(29(25)31-28(24)19-22)27-18-23(16-17-30-27)21-10-5-2-6-11-21;1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;/h1,3-4,7-9,12,14-19,21H,2,5-6,10-11H2;4-10,12-15H,1-3H3;/q2*-1;/i21D;;.

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

4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane has a molecular weight of 942.74 g/mol, XLogP of 12.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane is sourced from PubChem (CID 166577626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).