4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C35H41FIrNO2- — CID 154589479

About 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 154589479) has the molecular formula C35H41FIrNO2- and a molecular weight of 718.93 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• PubChem CID: 154589479
• Molecular Formula: C35H41FIrNO2-
• Molecular Weight: 718.93 g/mol
• Exact Mass: 719.28
• IUPAC Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• SMILES: CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nccc3c2ccc2c(C)cc(F)cc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C22H17FN.C13H24O2.Ir/c1-13-8-14(2)10-16(9-13)22-20-5-4-18-15(3)11-17(23)12-21(18)19(20)6-7-24-22;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-9,11-12H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-
• InChIKey: SCDWWMIPRLBMFJ-MEILSSRFSA-N
• XLogP: 9.79
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.93
LogP ≤ 5	9.79
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-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 154589479) is 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nccc3c2ccc2c(C)cc(F)cc23)cc(C)c1.[Ir].

What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The InChIKey is SCDWWMIPRLBMFJ-MEILSSRFSA-N. The full InChI is InChI=1S/C22H17FN.C13H24O2.Ir/c1-13-8-14(2)10-16(9-13)22-20-5-4-18-15(3)11-17(23)12-21(18)19(20)6-7-24-22;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-9,11-12H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.

What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 718.93 g/mol, XLogP of 9.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 154589479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).