4-(3H-dibenzofuran-3-id-4-yl)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C45H53IrN2O3- — CID 162692769

About 4-(3H-dibenzofuran-3-id-4-yl)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

4-(3H-dibenzofuran-3-id-4-yl)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 162692769) has the molecular formula C45H53IrN2O3- and a molecular weight of 862.15 g/mol. Its IUPAC name is 4-(3H-dibenzofuran-3-id-4-yl)-8,10-di(propan-2-yl)benzo[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)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
• PubChem CID: 162692769
• Molecular Formula: C45H53IrN2O3-
• Molecular Weight: 862.15 g/mol
• Exact Mass: 862.37
• IUPAC Name: 4-(3H-dibenzofuran-3-id-4-yl)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
• SMILES: CC(C)c1cc(C(C)C)c2c(ccc3c(-c4[c-]ccc5c4oc4ccccc45)ncnc32)c1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
• InChI: InChI=1S/C30H25N2O.C15H28O2.Ir/c1-17(2)20-14-19-12-13-23-28(31-16-32-29(23)27(19)25(15-20)18(3)4)24-10-7-9-22-21-8-5-6-11-26(21)33-30(22)24;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-9,11-18H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: JKPQPGACEPTGNB-SWPBDETKSA-N
• XLogP: 13.04
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.15
LogP ≤ 5	13.04
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)-8,10-di(propan-2-yl)benzo[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)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 162692769) is 4-(3H-dibenzofuran-3-id-4-yl)-8,10-di(propan-2-yl)benzo[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)-8,10-di(propan-2-yl)benzo[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)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CC(C)c1cc(C(C)C)c2c(ccc3c(-c4[c-]ccc5c4oc4ccccc45)ncnc32)c1.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].

What is the InChIKey of 4-(3H-dibenzofuran-3-id-4-yl)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The InChIKey is JKPQPGACEPTGNB-SWPBDETKSA-N. The full InChI is InChI=1S/C30H25N2O.C15H28O2.Ir/c1-17(2)20-14-19-12-13-23-28(31-16-32-29(23)27(19)25(15-20)18(3)4)24-10-7-9-22-21-8-5-6-11-26(21)33-30(22)24;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-9,11-18H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.

What are the key properties of 4-(3H-dibenzofuran-3-id-4-yl)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

4-(3H-dibenzofuran-3-id-4-yl)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 862.15 g/mol, XLogP of 13.04, 10 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)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 162692769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).