4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluoro-10-(2-phenylphenyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C46H47FIrNO2- — CID 155619403

About 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluoro-10-(2-phenylphenyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluoro-10-(2-phenylphenyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 155619403) has the molecular formula C46H47FIrNO2- and a molecular weight of 857.10 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluoro-10-(2-phenylphenyl)benzo[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)-7-fluoro-10-(2-phenylphenyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• PubChem CID: 155619403
• Molecular Formula: C46H47FIrNO2-
• Molecular Weight: 857.10 g/mol
• Exact Mass: 857.32
• IUPAC Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluoro-10-(2-phenylphenyl)benzo[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(F)ccc(-c4ccccc4-c4ccccc4)c23)cc(C)c1.[Ir]
• InChI: InChI=1S/C33H23FN.C13H24O2.Ir/c1-21-18-22(2)20-24(19-21)33-29-12-13-30-31(34)15-14-27(32(30)28(29)16-17-35-33)26-11-7-6-10-25(26)23-8-4-3-5-9-23;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h3-19H,1-2H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-
• InChIKey: QRWBEOAAENUDQV-MEILSSRFSA-N
• XLogP: 12.81
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.10
LogP ≤ 5	12.81
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)-7-fluoro-10-(2-phenylphenyl)benzo[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)-7-fluoro-10-(2-phenylphenyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 155619403) is 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluoro-10-(2-phenylphenyl)benzo[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)-7-fluoro-10-(2-phenylphenyl)benzo[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)-7-fluoro-10-(2-phenylphenyl)benzo[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(F)ccc(-c4ccccc4-c4ccccc4)c23)cc(C)c1.[Ir].

What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluoro-10-(2-phenylphenyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The InChIKey is QRWBEOAAENUDQV-MEILSSRFSA-N. The full InChI is InChI=1S/C33H23FN.C13H24O2.Ir/c1-21-18-22(2)20-24(19-21)33-29-12-13-30-31(34)15-14-27(32(30)28(29)16-17-35-33)26-11-7-6-10-25(26)23-8-4-3-5-9-23;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h3-19H,1-2H3;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)-7-fluoro-10-(2-phenylphenyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluoro-10-(2-phenylphenyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 857.10 g/mol, XLogP of 12.81, 8 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)-7-fluoro-10-(2-phenylphenyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 155619403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).