(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C48H52IrN3O3- — CID 162692265

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 162692265) has the molecular formula C48H52IrN3O3- and a molecular weight of 911.18 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 162692265
• Molecular Formula: C48H52IrN3O3-
• Molecular Weight: 911.18 g/mol
• Exact Mass: 911.36
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cccc2c1ccc1c(-c3[c-]ccc4c3oc3nc(-c5ccccc5)ccc34)nc(C(C)C)nc12.[Ir]
• InChI: InChI=1S/C33H24N3O.C15H28O2.Ir/c1-19(2)32-35-29-23-12-7-9-20(3)22(23)15-16-26(29)30(36-32)27-14-8-13-24-25-17-18-28(21-10-5-4-6-11-21)34-33(25)37-31(24)27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-13,15-19H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: GXCCWHLUTBIJLX-SWPBDETKSA-N
• XLogP: 13.29
• TPSA: 89.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.18
LogP ≤ 5	13.29
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'}, {'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;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 162692265) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

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

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1cccc2c1ccc1c(-c3[c-]ccc4c3oc3nc(-c5ccccc5)ccc34)nc(C(C)C)nc12.[Ir].

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

The InChIKey is GXCCWHLUTBIJLX-SWPBDETKSA-N. The full InChI is InChI=1S/C33H24N3O.C15H28O2.Ir/c1-19(2)32-35-29-23-12-7-9-20(3)22(23)15-16-26(29)30(36-32)27-14-8-13-24-25-17-18-28(21-10-5-4-6-11-21)34-33(25)37-31(24)27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-13,15-19H,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;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 911.18 g/mol, XLogP of 13.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 162692265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).