iridium;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane

C42H34GeIrN2S-2 — CID 166578907

About iridium;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane

iridium;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane (PubChem CID 166578907) has the molecular formula C42H34GeIrN2S-2 and a molecular weight of 863.64 g/mol. Its IUPAC name is iridium;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: iridium;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
• PubChem CID: 166578907
• Molecular Formula: C42H34GeIrN2S-2
• Molecular Weight: 863.64 g/mol
• Exact Mass: 865.13
• IUPAC Name: iridium;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
• SMILES: Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[Ir].[c-]1cc(-c2ccccc2)c2c(sc3ccccc32)c1-c1cc2ccccc2cn1
• InChI: InChI=1S/C27H16NS.C15H18GeN.Ir/c1-2-8-18(9-3-1)21-14-15-22(24-16-19-10-4-5-11-20(19)17-28-24)27-26(21)23-12-6-7-13-25(23)29-27;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h1-14,16-17H;5-8,10-11H,1-4H3;/q2*-1
• InChIKey: CFBHSZQEMPTTLZ-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.64
LogP ≤ 5	11.14
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;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The IUPAC name of iridium;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane (CID 166578907) is iridium;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for iridium;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The canonical SMILES for iridium;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane is Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[Ir].[c-]1cc(-c2ccccc2)c2c(sc3ccccc32)c1-c1cc2ccccc2cn1.

What is the InChIKey of iridium;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The InChIKey is CFBHSZQEMPTTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16NS.C15H18GeN.Ir/c1-2-8-18(9-3-1)21-14-15-22(24-16-19-10-4-5-11-20(19)17-28-24)27-26(21)23-12-6-7-13-25(23)29-27;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h1-14,16-17H;5-8,10-11H,1-4H3;/q2*-1;.

What are the key properties of iridium;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

iridium;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane has a molecular weight of 863.64 g/mol, XLogP of 11.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;3-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 166578907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).