2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium

C35H40IrN3O3- — CID 149496290

About 2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium

2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (PubChem CID 149496290) has the molecular formula C35H40IrN3O3- and a molecular weight of 742.94 g/mol. Its IUPAC name is 2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
• PubChem CID: 149496290
• Molecular Formula: C35H40IrN3O3-
• Molecular Weight: 742.94 g/mol
• Exact Mass: 743.27
• IUPAC Name: 2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
• SMILES: CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2ncnc3cc(C(C)C)ccc23)c2oc3nc(C)ccc3c2c1.[Ir]
• InChI: InChI=1S/C24H20N3O.C11H20O2.Ir/c1-13(2)16-6-8-18-21(11-16)25-12-26-22(18)20-10-14(3)9-19-17-7-5-15(4)27-24(17)28-23(19)20;1-8(2)5-10(12)7-11(13)6-9(3)4;/h5-9,11-13H,1-4H3;7-9,12H,5-6H2,1-4H3;/q-1
• InChIKey: ANHUDXBTZUBBPG-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 89.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.94
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

The IUPAC name of 2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (CID 149496290) is 2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.

What is the SMILES notation for 2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

The canonical SMILES for 2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2ncnc3cc(C(C)C)ccc23)c2oc3nc(C)ccc3c2c1.[Ir].

What is the InChIKey of 2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

The InChIKey is ANHUDXBTZUBBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N3O.C11H20O2.Ir/c1-13(2)16-6-8-18-21(11-16)25-12-26-22(18)20-10-14(3)9-19-17-7-5-15(4)27-24(17)28-23(19)20;1-8(2)5-10(12)7-11(13)6-9(3)4;/h5-9,11-13H,1-4H3;7-9,12H,5-6H2,1-4H3;/q-1;;.

What are the key properties of 2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?

2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium has a molecular weight of 742.94 g/mol, XLogP of 9.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 149496290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).