4-(2-deuteriopropan-2-yl)-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane

About 4-(2-deuteriopropan-2-yl)-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane

4-(2-deuteriopropan-2-yl)-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane (PubChem CID 165171068) has the molecular formula C42H40GeIrN2S-2 and a molecular weight of 870.70 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-(6-methyl-8-phenyl-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-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
PubChem CID	165171068
Molecular Formula	C42H40GeIrN2S-2
Molecular Weight	870.70 g/mol
Exact Mass	872.18
IUPAC Name	4-(2-deuteriopropan-2-yl)-2-(6-methyl-8-phenyl-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)cc(-c4ccccc4)cc23)c1.[Ir]
InChI	InChI=1S/C27H22NS.C15H18GeN.Ir/c1-17(2)20-12-13-28-25(16-20)23-11-7-10-22-24-15-21(19-8-5-4-6-9-19)14-18(3)26(24)29-27(22)23;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h4-10,12-17H,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i17D;;
InChIKey	NKNYJPKGYHJKNY-SMYCVDIJSA-N
XLogP	11.42
TPSA	25.78 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.70
LogP ≤ 5	11.42
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-methyl-8-phenyl-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-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane (CID 165171068) is 4-(2-deuteriopropan-2-yl)-2-(6-methyl-8-phenyl-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-methyl-8-phenyl-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-methyl-8-phenyl-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)cc(-c4ccccc4)cc23)c1.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

The InChIKey is NKNYJPKGYHJKNY-SMYCVDIJSA-N. The full InChI is InChI=1S/C27H22NS.C15H18GeN.Ir/c1-17(2)20-12-13-28-25(16-20)23-11-7-10-22-24-15-21(19-8-5-4-6-9-19)14-18(3)26(24)29-27(22)23;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h4-10,12-17H,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i17D;;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?

4-(2-deuteriopropan-2-yl)-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane has a molecular weight of 870.70 g/mol, XLogP of 11.42, 5 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-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 165171068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).