(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium

C42H44F2IrNO3- — CID 169033902

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium (PubChem CID 169033902) has the molecular formula C42H44F2IrNO3- and a molecular weight of 841.03 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium
• PubChem CID: 169033902
• Molecular Formula: C42H44F2IrNO3-
• Molecular Weight: 841.03 g/mol
• Exact Mass: 841.29
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2cc(F)ccc23)c2oc3cc(C)c(F)cc3c2c1.[Ir]
• InChI: InChI=1S/C27H16F2NO.C15H28O2.Ir/c1-14-9-22-21-13-24(29)15(2)11-25(21)31-27(22)23(10-14)26-20-5-3-16-12-17(28)4-6-18(16)19(20)7-8-30-26;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-9,11-13H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-
• InChIKey: IEOLZDFTKQCZSB-SWPBDETKSA-N
• XLogP: 12.30
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.03
LogP ≤ 5	12.30
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-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium (CID 169033902) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2cc(F)ccc23)c2oc3cc(C)c(F)cc3c2c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium?

The InChIKey is IEOLZDFTKQCZSB-SWPBDETKSA-N. The full InChI is InChI=1S/C27H16F2NO.C15H28O2.Ir/c1-14-9-22-21-13-24(29)15(2)11-25(21)31-27(22)23(10-14)26-20-5-3-16-12-17(28)4-6-18(16)19(20)7-8-30-26;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-9,11-13H,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-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium?

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium has a molecular weight of 841.03 g/mol, XLogP of 12.30, 8 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-fluoro-4-(8-fluoro-2,7-dimethyl-3H-dibenzofuran-3-id-4-yl)benzo[f]isoquinoline;iridium is sourced from PubChem (CID 169033902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).