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

C40H39IrN3OS-2 — CID 168829040

About 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-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-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 168829040) has the molecular formula C40H39IrN3OS-2 and a molecular weight of 802.06 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-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-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 168829040
• Molecular Formula: C40H39IrN3OS-2
• Molecular Weight: 802.06 g/mol
• Exact Mass: 802.25
• IUPAC Name: 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1ccc2c(n1)oc1c(-c3nccc4sc(C(C)(C)C(C)(C)C)cc34)[c-]ccc12.[Ir]
• InChI: InChI=1S/C26H25N2OS.C14H14N.Ir/c1-15-10-11-17-16-8-7-9-18(23(16)29-24(17)28-15)22-19-14-21(26(5,6)25(2,3)4)30-20(19)12-13-27-22;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-8,10-14H,1-6H3;4-6,8-9H,1-3H3;/q2*-1
• InChIKey: RUKPWTBHGCXEFA-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.06
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-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-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 168829040) is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-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-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-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-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1ccc2c(n1)oc1c(-c3nccc4sc(C(C)(C)C(C)(C)C)cc34)[c-]ccc12.[Ir].

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

The InChIKey is RUKPWTBHGCXEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2OS.C14H14N.Ir/c1-15-10-11-17-16-8-7-9-18(23(16)29-24(17)28-15)22-19-14-21(26(5,6)25(2,3)4)30-20(19)12-13-27-22;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-8,10-14H,1-6H3;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-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-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-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 802.06 g/mol, XLogP of 11.16, 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;2-methyl-8-[2-(2,3,3-trimethylbutan-2-yl)thieno[3,2-c]pyridin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 168829040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).