10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine

C39H35IrN3O-2 — CID 172522654

About 10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine

10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine (PubChem CID 172522654) has the molecular formula C39H35IrN3O-2 and a molecular weight of 753.95 g/mol. Its IUPAC name is 10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

• Compound Name: 10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
• PubChem CID: 172522654
• Molecular Formula: C39H35IrN3O-2
• Molecular Weight: 753.95 g/mol
• Exact Mass: 754.24
• IUPAC Name: 10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
• SMILES: Cc1cc2ccc3c4cc[c-]c(-c5cc(CC(C)(C)C)c(C)cn5)c4oc3c2cn1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C27H25N2O.C12H10N.Ir/c1-16-14-29-24(12-19(16)13-27(3,4)5)22-8-6-7-20-21-10-9-18-11-17(2)28-15-23(18)26(21)30-25(20)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-7,9-12,14-15H,13H2,1-5H3;2-5,7-9H,1H3;/q2*-1
• InChIKey: TWOVBASBQWMVLA-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.95
LogP ≤ 5	10.06
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 10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine?

The IUPAC name of 10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine (CID 172522654) is 10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine.

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

The canonical SMILES for 10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine is Cc1cc2ccc3c4cc[c-]c(-c5cc(CC(C)(C)C)c(C)cn5)c4oc3c2cn1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].

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

The InChIKey is TWOVBASBQWMVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2O.C12H10N.Ir/c1-16-14-29-24(12-19(16)13-27(3,4)5)22-8-6-7-20-21-10-9-18-11-17(2)28-15-23(18)26(21)30-25(20)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-7,9-12,14-15H,13H2,1-5H3;2-5,7-9H,1H3;/q2*-1;.

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

10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine has a molecular weight of 753.95 g/mol, XLogP of 10.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 172522654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).