2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium

C33H36IrN2O2-2 — CID 168811699

About 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 168811699) has the molecular formula C33H36IrN2O2-2 and a molecular weight of 684.88 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 168811699
• Molecular Formula: C33H36IrN2O2-2
• Molecular Weight: 684.88 g/mol
• Exact Mass: 685.24
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1[c-]c(C2[N-]C=C(c3c(C)cccc3C)N=C2c2cc(C)cc(C)c2)cc(C)c1.[Ir]
• InChI: InChI=1S/C28H28N2.C5H8O2.Ir/c1-17-10-18(2)13-23(12-17)27-28(24-14-19(3)11-20(4)15-24)30-25(16-29-27)26-21(5)8-7-9-22(26)6;1-4(6)3-5(2)7;/h7-12,14-16,27H,1-6H3;3,6H,1-2H3;/q-2;;/b;4-3-
• InChIKey: ATXZDUPAKVOVKY-LWFKIUJUSA-N
• XLogP: 8.29
• TPSA: 63.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.88
LogP ≤ 5	8.29
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'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 168811699) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(C2[N-]C=C(c3c(C)cccc3C)N=C2c2cc(C)cc(C)c2)cc(C)c1.[Ir].

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is ATXZDUPAKVOVKY-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H28N2.C5H8O2.Ir/c1-17-10-18(2)13-23(12-17)27-28(24-14-19(3)11-20(4)15-24)30-25(16-29-27)26-21(5)8-7-9-22(26)6;1-4(6)3-5(2)7;/h7-12,14-16,27H,1-6H3;3,6H,1-2H3;/q-2;;/b;4-3-;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 684.88 g/mol, XLogP of 8.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-2H-pyrazin-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 168811699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).