(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline

C49H53IrN2O3- — CID 162692852

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline (PubChem CID 162692852) has the molecular formula C49H53IrN2O3- and a molecular weight of 910.19 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline
• PubChem CID: 162692852
• Molecular Formula: C49H53IrN2O3-
• Molecular Weight: 910.19 g/mol
• Exact Mass: 910.37
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c[c-]c(-c2nc(C(C)C)nc3c2ccc2cc(-c4ccccc4)ccc23)c2oc3ccccc3c12.[Ir]
• InChI: InChI=1S/C34H25N2O.C15H28O2.Ir/c1-20(2)34-35-31-25-17-14-23(22-9-5-4-6-10-22)19-24(25)15-18-27(31)32(36-34)28-16-13-21(3)30-26-11-7-8-12-29(26)37-33(28)30;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-15,17-20H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: XIRYLDFIQYLZKW-SWPBDETKSA-N
• XLogP: 13.90
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.19
LogP ≤ 5	13.90
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 (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline (CID 162692852) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c[c-]c(-c2nc(C(C)C)nc3c2ccc2cc(-c4ccccc4)ccc23)c2oc3ccccc3c12.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline?

The InChIKey is XIRYLDFIQYLZKW-SWPBDETKSA-N. The full InChI is InChI=1S/C34H25N2O.C15H28O2.Ir/c1-20(2)34-35-31-25-17-14-23(22-9-5-4-6-10-22)19-24(25)15-18-27(31)32(36-34)28-16-13-21(3)30-26-11-7-8-12-29(26)37-33(28)30;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-15,17-20H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline has a molecular weight of 910.19 g/mol, XLogP of 13.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline is sourced from PubChem (CID 162692852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).