4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium

C45H39IrN3O-2 — CID 172522904

About 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium

4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium (PubChem CID 172522904) has the molecular formula C45H39IrN3O-2 and a molecular weight of 830.04 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium.

Molecular Properties

• Compound Name: 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium
• PubChem CID: 172522904
• Molecular Formula: C45H39IrN3O-2
• Molecular Weight: 830.04 g/mol
• Exact Mass: 830.27
• IUPAC Name: 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium
• SMILES: CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c4cnccc4ccc32)c1.Cc1cnc(-c2[c-]cc(C)c(-c3ccccc3)c2)cc1C.[Ir]
• InChI: InChI=1S/C25H21N2O.C20H18N.Ir/c1-25(2,3)14-16-9-12-27-22(13-16)20-6-4-5-18-19-8-7-17-10-11-26-15-21(17)24(19)28-23(18)20;1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;/h4-5,7-13,15H,14H2,1-3H3;4-9,11-13H,1-3H3;/q2*-1
• InChIKey: PAKGZGWQKQPIQF-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.04
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium?

The IUPAC name of 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium (CID 172522904) is 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium.

What is the SMILES notation for 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium?

The canonical SMILES for 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium is CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c4cnccc4ccc32)c1.Cc1cnc(-c2[c-]cc(C)c(-c3ccccc3)c2)cc1C.[Ir].

What is the InChIKey of 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium?

The InChIKey is PAKGZGWQKQPIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O.C20H18N.Ir/c1-25(2,3)14-16-9-12-27-22(13-16)20-6-4-5-18-19-8-7-17-10-11-26-15-21(17)24(19)28-23(18)20;1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;/h4-5,7-13,15H,14H2,1-3H3;4-9,11-13H,1-3H3;/q2*-1;.

What are the key properties of 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium?

4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium has a molecular weight of 830.04 g/mol, XLogP of 11.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium is sourced from PubChem (CID 172522904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).