4-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane

C50H46GeIrN2O-2 — CID 166576363

About 4-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane

4-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane (PubChem CID 166576363) has the molecular formula C50H46GeIrN2O-2 and a molecular weight of 960.79 g/mol. Its IUPAC name is 4-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane.

Molecular Properties

• Compound Name: 4-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
• PubChem CID: 166576363
• Molecular Formula: C50H46GeIrN2O-2
• Molecular Weight: 960.79 g/mol
• Exact Mass: 962.28
• IUPAC Name: 4-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-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]C([2H])([2H])c1ccc(-c2cccc3oc4c[c-]c(-c5cc(C([2H])([2H])C6CCCC6)ccn5)cc4c23)cc1.[Ir]
• InChI: InChI=1S/C30H26NO.C20H20GeN.Ir/c1-20-9-11-23(12-10-20)25-7-4-8-29-30(25)26-19-24(13-14-28(26)32-29)27-18-22(15-16-31-27)17-21-5-2-3-6-21;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;/h4,7-12,14-16,18-19,21H,2-3,5-6,17H2,1H3;4-10,12-15H,1-3H3;/q2*-1;/i1D3,17D2
• InChIKey: IPEPAXOELHKYGY-SWTWTNFSSA-N
• XLogP: 12.91
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.79
LogP ≤ 5	12.91
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-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?

The IUPAC name of 4-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane (CID 166576363) is 4-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane.

What is the SMILES notation for 4-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?

The canonical SMILES for 4-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-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]C([2H])([2H])c1ccc(-c2cccc3oc4c[c-]c(-c5cc(C([2H])([2H])C6CCCC6)ccn5)cc4c23)cc1.[Ir].

What is the InChIKey of 4-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?

The InChIKey is IPEPAXOELHKYGY-SWTWTNFSSA-N. The full InChI is InChI=1S/C30H26NO.C20H20GeN.Ir/c1-20-9-11-23(12-10-20)25-7-4-8-29-30(25)26-19-24(13-14-28(26)32-29)27-18-22(15-16-31-27)17-21-5-2-3-6-21;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;/h4,7-12,14-16,18-19,21H,2-3,5-6,17H2,1H3;4-10,12-15H,1-3H3;/q2*-1;/i1D3,17D2;;.

What are the key properties of 4-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?

4-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane has a molecular weight of 960.79 g/mol, XLogP of 12.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopentyl(dideuterio)methyl]-2-[9-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane is sourced from PubChem (CID 166576363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).