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

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

8-(4-tert-butyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (PubChem CID 168827880) has the molecular formula C43H41IrN3O-2 and a molecular weight of 808.04 g/mol. Its IUPAC name is 8-(4-tert-butyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

Compound Name	8-(4-tert-butyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
PubChem CID	168827880
Molecular Formula	C43H41IrN3O-2
Molecular Weight	808.04 g/mol
Exact Mass	808.29
IUPAC Name	8-(4-tert-butyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
SMILES	Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cnc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)cc1C(C)(C)C.[Ir]
InChI	InChI=1S/C29H27N2O.C14H14N.Ir/c1-17-9-7-10-18(2)26(17)24-14-13-21-20-11-8-12-22(27(20)32-28(21)31-24)25-15-23(29(4,5)6)19(3)16-30-25;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-11,13-16H,1-6H3;4-6,8-9H,1-3H3;/q2*-1;
InChIKey	YJXOGPMKMUHLCW-UHFFFAOYSA-N
XLogP	11.20
TPSA	51.81 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.04
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 8-(4-tert-butyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (CID 168827880) is 8-(4-tert-butyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

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

The canonical SMILES for 8-(4-tert-butyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cnc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)cc1C(C)(C)C.[Ir].

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

The InChIKey is YJXOGPMKMUHLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2O.C14H14N.Ir/c1-17-9-7-10-18(2)26(17)24-14-13-21-20-11-8-12-22(27(20)32-28(21)31-24)25-15-23(29(4,5)6)19(3)16-30-25;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-11,13-16H,1-6H3;4-6,8-9H,1-3H3;/q2*-1;.

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

8-(4-tert-butyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 808.04 g/mol, XLogP of 11.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 168827880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).