2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium

C37H40IrN3O2- — CID 162454780

About 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium

2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium (PubChem CID 162454780) has the molecular formula C37H40IrN3O2- and a molecular weight of 750.96 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
• PubChem CID: 162454780
• Molecular Formula: C37H40IrN3O2-
• Molecular Weight: 750.96 g/mol
• Exact Mass: 751.28
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
• SMILES: CC(C)C(=O)/C=C(\O)C(C)C.[C-]#[N+]c1ccc(C)c(-c2cnc(-c3[c-]c(C)cc(C)c3)c(-c3cc(C)cc(C)c3)n2)c1.[Ir]
• InChI: InChI=1S/C28H24N3.C9H16O2.Ir/c1-17-9-18(2)12-22(11-17)27-28(23-13-19(3)10-20(4)14-23)31-26(16-30-27)25-15-24(29-6)8-7-21(25)5;1-6(2)8(10)5-9(11)7(3)4;/h7-11,13-16H,1-5H3;5-7,10H,1-4H3;/q-1;;/b;8-5-
• InChIKey: KCFVCQQGFDTBLZ-QBBOVCHSSA-N
• XLogP: 9.68
• TPSA: 67.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.96
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium (CID 162454780) is 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium.

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is CC(C)C(=O)/C=C(\O)C(C)C.[C-]#[N+]c1ccc(C)c(-c2cnc(-c3[c-]c(C)cc(C)c3)c(-c3cc(C)cc(C)c3)n2)c1.[Ir].

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?

The InChIKey is KCFVCQQGFDTBLZ-QBBOVCHSSA-N. The full InChI is InChI=1S/C28H24N3.C9H16O2.Ir/c1-17-9-18(2)12-22(11-17)27-28(23-13-19(3)10-20(4)14-23)31-26(16-30-27)25-15-24(29-6)8-7-21(25)5;1-6(2)8(10)5-9(11)7(3)4;/h7-11,13-16H,1-5H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?

2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium has a molecular weight of 750.96 g/mol, XLogP of 9.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-5-(5-isocyano-2-methylphenyl)pyrazine;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is sourced from PubChem (CID 162454780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).