4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane

About 4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane

4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane (PubChem CID 165171194) has the molecular formula C36H33F3GeIrN2S-2 and a molecular weight of 848.57 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane.

Molecular Properties

Compound Name	4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
PubChem CID	165171194
Molecular Formula	C36H33F3GeIrN2S-2
Molecular Weight	848.57 g/mol
Exact Mass	850.12
IUPAC Name	4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
SMILES	Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2c(C(F)(F)F)cccc23)c1.[Ir]
InChI	InChI=1S/C21H15F3NS.C15H18GeN.Ir/c1-12(2)13-9-10-25-18(11-13)16-7-3-5-14-15-6-4-8-17(21(22,23)24)20(15)26-19(14)16;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h3-6,8-12H,1-2H3;5-8,10-11H,1-4H3;/q2*-1;/i12D;;
InChIKey	UCQBGNRHBFSSSF-USJWNWRASA-N
XLogP	10.46
TPSA	25.78 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.57
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane (CID 165171194) is 4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane is Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2c(C(F)(F)F)cccc23)c1.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The InChIKey is UCQBGNRHBFSSSF-USJWNWRASA-N. The full InChI is InChI=1S/C21H15F3NS.C15H18GeN.Ir/c1-12(2)13-9-10-25-18(11-13)16-7-3-5-14-15-6-4-8-17(21(22,23)24)20(15)26-19(14)16;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h3-6,8-12H,1-2H3;5-8,10-11H,1-4H3;/q2*-1;/i12D;;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane has a molecular weight of 848.57 g/mol, XLogP of 10.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 165171194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).