4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide

C43H35IrN3O-2 — CID 172522494

About 4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide

4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide (PubChem CID 172522494) has the molecular formula C43H35IrN3O-2 and a molecular weight of 801.99 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide.

Molecular Properties

• Compound Name: 4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide
• PubChem CID: 172522494
• Molecular Formula: C43H35IrN3O-2
• Molecular Weight: 801.99 g/mol
• Exact Mass: 802.24
• IUPAC Name: 4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide
• SMILES: CC(C)(C)Cc1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1.Cc1ccc2c(ccc3c4cc[c-]c(-c5ccccn5)c4oc23)n1.[Ir]
• InChI: InChI=1S/C22H22N.C21H13N2O.Ir/c1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;1-13-8-9-17-19(23-13)11-10-15-14-5-4-6-16(20(14)24-21(15)17)18-7-2-3-12-22-18;/h4-7,9-15H,16H2,1-3H3;2-5,7-12H,1H3;/q2*-1
• InChIKey: UFOKVSIDNWCAJO-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.99
LogP ≤ 5	11.11
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-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide?

The IUPAC name of 4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide (CID 172522494) is 4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide.

What is the SMILES notation for 4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide?

The canonical SMILES for 4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide is CC(C)(C)Cc1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1.Cc1ccc2c(ccc3c4cc[c-]c(-c5ccccn5)c4oc23)n1.[Ir].

What is the InChIKey of 4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide?

The InChIKey is UFOKVSIDNWCAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N.C21H13N2O.Ir/c1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;1-13-8-9-17-19(23-13)11-10-15-14-5-4-6-16(20(14)24-21(15)17)18-7-2-3-12-22-18;/h4-7,9-15H,16H2,1-3H3;2-5,7-12H,1H3;/q2*-1;.

What are the key properties of 4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide?

4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide has a molecular weight of 801.99 g/mol, XLogP of 11.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide is sourced from PubChem (CID 172522494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).