1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C39H49FIrNO2- — CID 155620650

About 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 155620650) has the molecular formula C39H49FIrNO2- and a molecular weight of 781.08 g/mol. Its IUPAC name is 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
• PubChem CID: 155620650
• Molecular Formula: C39H49FIrNO2-
• Molecular Weight: 781.08 g/mol
• Exact Mass: 781.38
• IUPAC Name: 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]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(-c2nccc3cc(C(C)C)c4cc(F)ccc4c23)cc(C([2H])([2H])[2H])c1.[Ir]
• InChI: InChI=1S/C24H21FN.C15H28O2.Ir/c1-14(2)21-12-17-7-8-26-24(18-10-15(3)9-16(4)11-18)23(17)20-6-5-19(25)13-22(20)21;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-10,12-14H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i3D3,4D3
• InChIKey: JWRMMRDRWLIFLF-MXIXRLIVSA-N
• XLogP: 11.38
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.08
LogP ≤ 5	11.38
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 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The IUPAC name of 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 155620650) is 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

What is the SMILES notation for 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The canonical SMILES for 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]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(-c2nccc3cc(C(C)C)c4cc(F)ccc4c23)cc(C([2H])([2H])[2H])c1.[Ir].

What is the InChIKey of 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

The InChIKey is JWRMMRDRWLIFLF-MXIXRLIVSA-N. The full InChI is InChI=1S/C24H21FN.C15H28O2.Ir/c1-14(2)21-12-17-7-8-26-24(18-10-15(3)9-16(4)11-18)23(17)20-6-5-19(25)13-22(20)21;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-10,12-14H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i3D3,4D3;;.

What are the key properties of 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?

1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 781.08 g/mol, XLogP of 11.38, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-8-fluoro-6-propan-2-ylbenzo[h]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 155620650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).