(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium

C44H48FIrN2O2- — CID 167320653

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium (PubChem CID 167320653) has the molecular formula C44H48FIrN2O2- and a molecular weight of 848.10 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium
• PubChem CID: 167320653
• Molecular Formula: C44H48FIrN2O2-
• Molecular Weight: 848.10 g/mol
• Exact Mass: 848.33
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium
• SMILES: CC(C)c1nc2ccccc2c2c[c-]c(-c3nccc4c3ccc3c(F)cccc34)cc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
• InChI: InChI=1S/C29H20FN2.C15H28O2.Ir/c1-17(2)28-25-16-18(10-11-20(25)23-6-3-4-9-27(23)32-28)29-24-13-12-22-19(7-5-8-26(22)30)21(24)14-15-31-29;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-9,11-17H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: BXCYQRMYDPCBIM-SWPBDETKSA-N
• XLogP: 12.47
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.10
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium (CID 167320653) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium is CC(C)c1nc2ccccc2c2c[c-]c(-c3nccc4c3ccc3c(F)cccc34)cc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium?

The InChIKey is BXCYQRMYDPCBIM-SWPBDETKSA-N. The full InChI is InChI=1S/C29H20FN2.C15H28O2.Ir/c1-17(2)28-25-16-18(10-11-20(25)23-6-3-4-9-27(23)32-28)29-24-13-12-22-19(7-5-8-26(22)30)21(24)14-15-31-29;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-9,11-17H,1-2H3;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;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium has a molecular weight of 848.10 g/mol, XLogP of 12.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium is sourced from PubChem (CID 167320653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).