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

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

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-(3-methylthieno[2,3-c]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 168828881) has the molecular formula C34H27IrN3OS-2 and a molecular weight of 717.89 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-(3-methylthieno[2,3-c]pyridin-5-yl)-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;2-methyl-8-(3-methylthieno[2,3-c]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
PubChem CID	168828881
Molecular Formula	C34H27IrN3OS-2
Molecular Weight	717.89 g/mol
Exact Mass	718.15
IUPAC Name	4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-(3-methylthieno[2,3-c]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILES	Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1ccc2c(n1)oc1c(-c3cc4c(C)csc4cn3)[c-]ccc12.[Ir]
InChI	InChI=1S/C20H13N2OS.C14H14N.Ir/c1-11-10-24-18-9-21-17(8-16(11)18)15-5-3-4-13-14-7-6-12(2)22-20(14)23-19(13)15;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-4,6-10H,1-2H3;4-6,8-9H,1-3H3;/q2*-1;
InChIKey	OMTBGKVFHWLENN-UHFFFAOYSA-N
XLogP	9.15
TPSA	51.81 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.89
LogP ≤ 5	9.15
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;2-methyl-8-(3-methylthieno[2,3-c]pyridin-5-yl)-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;2-methyl-8-(3-methylthieno[2,3-c]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 168828881) is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-(3-methylthieno[2,3-c]pyridin-5-yl)-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;2-methyl-8-(3-methylthieno[2,3-c]pyridin-5-yl)-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;2-methyl-8-(3-methylthieno[2,3-c]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1ccc2c(n1)oc1c(-c3cc4c(C)csc4cn3)[c-]ccc12.[Ir].

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

The InChIKey is OMTBGKVFHWLENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N2OS.C14H14N.Ir/c1-11-10-24-18-9-21-17(8-16(11)18)15-5-3-4-13-14-7-6-12(2)22-20(14)23-19(13)15;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-4,6-10H,1-2H3;4-6,8-9H,1-3H3;/q2*-1;.

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

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-(3-methylthieno[2,3-c]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 717.89 g/mol, XLogP of 9.15, 2 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;2-methyl-8-(3-methylthieno[2,3-c]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 168828881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).