1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C39H31F3IrNO2- — CID 155620631

About 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155620631) has the molecular formula C39H31F3IrNO2- and a molecular weight of 794.89 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 155620631
• Molecular Formula: C39H31F3IrNO2-
• Molecular Weight: 794.89 g/mol
• Exact Mass: 795.19
• IUPAC Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3cc(-c4ccccc4-c4ccccc4)c4cc(C(F)(F)F)ccc4c23)cc(C)c1.[Ir]
• InChI: InChI=1S/C34H23F3N.C5H8O2.Ir/c1-21-16-22(2)18-25(17-21)33-32-24(14-15-38-33)19-30(31-20-26(34(35,36)37)12-13-29(31)32)28-11-7-6-10-27(28)23-8-4-3-5-9-23;1-4(6)3-5(2)7;/h3-17,19-20H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: NUNMAMAQGRWFRA-LWFKIUJUSA-N
• XLogP: 10.86
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.89
LogP ≤ 5	10.86
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)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155620631) is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(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)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2nccc3cc(-c4ccccc4-c4ccccc4)c4cc(C(F)(F)F)ccc4c23)cc(C)c1.[Ir].

What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is NUNMAMAQGRWFRA-LWFKIUJUSA-N. The full InChI is InChI=1S/C34H23F3N.C5H8O2.Ir/c1-21-16-22(2)18-25(17-21)33-32-24(14-15-38-33)19-30(31-20-26(34(35,36)37)12-13-29(31)32)28-11-7-6-10-27(28)23-8-4-3-5-9-23;1-4(6)3-5(2)7;/h3-17,19-20H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 794.89 g/mol, XLogP of 10.86, 4 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)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155620631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).