iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine

C29H22IrN4O-2 — CID 153492945

About iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine

iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine (PubChem CID 153492945) has the molecular formula C29H22IrN4O-2 and a molecular weight of 634.74 g/mol. Its IUPAC name is iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine.

Molecular Properties

• Compound Name: iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine
• PubChem CID: 153492945
• Molecular Formula: C29H22IrN4O-2
• Molecular Weight: 634.74 g/mol
• Exact Mass: 635.14
• IUPAC Name: iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine
• SMILES: CC(C)c1cc[c-]c(-c2nccc3ccccc23)c1.[Ir].[c-]1ncccc1-c1noc2ccncc12
• InChI: InChI=1S/C18H16N.C11H6N3O.Ir/c1-13(2)15-7-5-8-16(12-15)18-17-9-4-3-6-14(17)10-11-19-18;1-2-8(6-12-4-1)11-9-7-13-5-3-10(9)15-14-11;/h3-7,9-13H,1-2H3;1-5,7H;/q2*-1
• InChIKey: BRSLVASCNRQGDN-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	6.91
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 iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine?

The IUPAC name of iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine (CID 153492945) is iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine.

What is the SMILES notation for iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine?

The canonical SMILES for iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine is CC(C)c1cc[c-]c(-c2nccc3ccccc23)c1.[Ir].[c-]1ncccc1-c1noc2ccncc12.

What is the InChIKey of iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine?

The InChIKey is BRSLVASCNRQGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N.C11H6N3O.Ir/c1-13(2)15-7-5-8-16(12-15)18-17-9-4-3-6-14(17)10-11-19-18;1-2-8(6-12-4-1)11-9-7-13-5-3-10(9)15-14-11;/h3-7,9-13H,1-2H3;1-5,7H;/q2*-1;.

What are the key properties of iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine?

iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine has a molecular weight of 634.74 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 153492945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).