4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

About 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 168828704) has the molecular formula C33H25IrN3OS-2 and a molecular weight of 706.89 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

Compound Name	4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
PubChem CID	168828704
Molecular Formula	C33H25IrN3OS-2
Molecular Weight	706.89 g/mol
Exact Mass	707.15
IUPAC Name	4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILES	Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc4sccc4n3)[c-]ccc12.[Ir]
InChI	InChI=1S/C19H11N2OS.C14H14N.Ir/c1-11-5-6-13-12-3-2-4-14(18(12)22-19(13)20-11)15-7-8-17-16(21-15)9-10-23-17;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h2-3,5-10H,1H3;4-6,8-9H,1-3H3;/q2*-1;/i1D3;;
InChIKey	RPXYYHIIBAWNLP-GXXYEPOPSA-N
XLogP	8.84
TPSA	51.81 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 168828704) is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccc4sccc4n3)[c-]ccc12.[Ir].

What is the InChIKey of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is RPXYYHIIBAWNLP-GXXYEPOPSA-N. The full InChI is InChI=1S/C19H11N2OS.C14H14N.Ir/c1-11-5-6-13-12-3-2-4-14(18(12)22-19(13)20-11)15-7-8-17-16(21-15)9-10-23-17;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h2-3,5-10H,1H3;4-6,8-9H,1-3H3;/q2*-1;/i1D3;;.

What are the key properties of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 706.89 g/mol, XLogP of 8.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 168828704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).