4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C40H43IrN2O3- — CID 162692390

About 4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 162692390) has the molecular formula C40H43IrN2O3- and a molecular weight of 792.01 g/mol. Its IUPAC name is 4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
• PubChem CID: 162692390
• Molecular Formula: C40H43IrN2O3-
• Molecular Weight: 792.01 g/mol
• Exact Mass: 792.29
• IUPAC Name: 4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc2c(-c3[c-]ccc4c3oc3ccccc34)ncnc2c2ccccc12.[Ir]
• InChI: InChI=1S/C25H15N2O.C15H28O2.Ir/c1-15-13-21-23(18-9-3-2-7-16(15)18)26-14-27-24(21)20-11-6-10-19-17-8-4-5-12-22(17)28-25(19)20;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2-10,12-14H,1H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: NGAWEBZNZALWOV-SWPBDETKSA-N
• XLogP: 11.11
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.01
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The IUPAC name of 4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 162692390) is 4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

What is the SMILES notation for 4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The canonical SMILES for 4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cc2c(-c3[c-]ccc4c3oc3ccccc34)ncnc2c2ccccc12.[Ir].

What is the InChIKey of 4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The InChIKey is NGAWEBZNZALWOV-SWPBDETKSA-N. The full InChI is InChI=1S/C25H15N2O.C15H28O2.Ir/c1-15-13-21-23(18-9-3-2-7-16(15)18)26-14-27-24(21)20-11-6-10-19-17-8-4-5-12-22(17)28-25(19)20;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2-10,12-14H,1H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.

What are the key properties of 4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 792.01 g/mol, XLogP of 11.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 162692390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).