iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane

C47H40GeIrN2S-2 — CID 166575878

About iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane

iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane (PubChem CID 166575878) has the molecular formula C47H40GeIrN2S-2 and a molecular weight of 933.77 g/mol. Its IUPAC name is iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane.

Molecular Properties

• Compound Name: iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
• PubChem CID: 166575878
• Molecular Formula: C47H40GeIrN2S-2
• Molecular Weight: 933.77 g/mol
• Exact Mass: 935.20
• IUPAC Name: iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;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([2H])CCC([2H])([2H])c2c1ccnc2-c1[c-]ccc2c1sc1cc(-c3ccccc3)ccc12.[Ir]
• InChI: InChI=1S/C27H20NS.C20H20GeN.Ir/c1-2-7-18(8-3-1)20-13-14-22-23-11-6-12-24(27(23)29-25(22)17-20)26-21-10-5-4-9-19(21)15-16-28-26;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;/h1-3,6-8,11,13-17H,4-5,9-10H2;4-10,12-15H,1-3H3;/q2*-1;/i9D2,10D2
• InChIKey: OCNSPYCTKBLYKJ-KBJDMKPDSA-N
• XLogP: 12.22
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.77
LogP ≤ 5	12.22
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 iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?

The IUPAC name of iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane (CID 166575878) is iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane.

What is the SMILES notation for iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?

The canonical SMILES for iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;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([2H])CCC([2H])([2H])c2c1ccnc2-c1[c-]ccc2c1sc1cc(-c3ccccc3)ccc12.[Ir].

What is the InChIKey of iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?

The InChIKey is OCNSPYCTKBLYKJ-KBJDMKPDSA-N. The full InChI is InChI=1S/C27H20NS.C20H20GeN.Ir/c1-2-7-18(8-3-1)20-13-14-22-23-11-6-12-24(27(23)29-25(22)17-20)26-21-10-5-4-9-19(21)15-16-28-26;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;/h1-3,6-8,11,13-17H,4-5,9-10H2;4-10,12-15H,1-3H3;/q2*-1;/i9D2,10D2;;.

What are the key properties of iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane?

iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane has a molecular weight of 933.77 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5,5,8,8-tetradeuterio-1-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-6,7-dihydroisoquinoline;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane is sourced from PubChem (CID 166575878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).