1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C28H25F3IrNO2- — CID 155620720

About 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155620720) has the molecular formula C28H25F3IrNO2- and a molecular weight of 656.72 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 155620720
• Molecular Formula: C28H25F3IrNO2-
• Molecular Weight: 656.72 g/mol
• Exact Mass: 657.15
• IUPAC Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3c(C)c(C(F)(F)F)c4ccccc4c23)cc(C)c1.[Ir]
• InChI: InChI=1S/C23H17F3N.C5H8O2.Ir/c1-13-10-14(2)12-16(11-13)22-20-17(8-9-27-22)15(3)21(23(24,25)26)19-7-5-4-6-18(19)20;1-4(6)3-5(2)7;/h4-11H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: JQHJTFAXJKJUQI-LWFKIUJUSA-N
• XLogP: 7.83
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.72
LogP ≤ 5	7.83
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-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155620720) is 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3c(C)c(C(F)(F)F)c4ccccc4c23)cc(C)c1.[Ir].

What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is JQHJTFAXJKJUQI-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H17F3N.C5H8O2.Ir/c1-13-10-14(2)12-16(11-13)22-20-17(8-9-27-22)15(3)21(23(24,25)26)19-7-5-4-6-18(19)20;1-4(6)3-5(2)7;/h4-11H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 656.72 g/mol, XLogP of 7.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155620720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).