4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C36H43FIrNO2- — CID 154589518

About 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 154589518) has the molecular formula C36H43FIrNO2- and a molecular weight of 739.00 g/mol. Its IUPAC name is 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
• PubChem CID: 154589518
• Molecular Formula: C36H43FIrNO2-
• Molecular Weight: 739.00 g/mol
• Exact Mass: 739.33
• IUPAC Name: 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
• SMILES: CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]C([2H])([2H])c1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C([2H])([2H])[2H])c1.[Ir]
• InChI: InChI=1S/C21H15FN.C15H28O2.Ir/c1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-11H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i1D3,2D3
• InChIKey: CDYNDLFLOXCZAZ-KEQOBFIQSA-N
• XLogP: 10.26
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.00
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The IUPAC name of 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 154589518) is 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

What is the SMILES notation for 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The canonical SMILES for 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]C([2H])([2H])c1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C([2H])([2H])[2H])c1.[Ir].

What is the InChIKey of 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The InChIKey is CDYNDLFLOXCZAZ-KEQOBFIQSA-N. The full InChI is InChI=1S/C21H15FN.C15H28O2.Ir/c1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-11H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i1D3,2D3;;.

What are the key properties of 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 739.00 g/mol, XLogP of 10.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 154589518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).