2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol

C33H39IrN2O2- — CID 140610524

About 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol (PubChem CID 140610524) has the molecular formula C33H39IrN2O2- and a molecular weight of 687.90 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol.

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol
• PubChem CID: 140610524
• Molecular Formula: C33H39IrN2O2-
• Molecular Weight: 687.90 g/mol
• Exact Mass: 688.26
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol
• SMILES: CC(O)CC(C)O.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.[Ir]
• InChI: InChI=1S/C28H27N2.C5H12O2.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;/h7-12,14-16H,1-6H3;4-7H,3H2,1-2H3;/q-1
• InChIKey: TWFZLACKOYIXMB-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.90
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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)pyrazine;iridium;pentane-2,4-diol?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol (CID 140610524) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol.

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol is CC(O)CC(C)O.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)nc2-c2cc(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)pyrazine;iridium;pentane-2,4-diol?

The InChIKey is TWFZLACKOYIXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2.C5H12O2.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;/h7-12,14-16H,1-6H3;4-7H,3H2,1-2H3;/q-1;;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol?

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol has a molecular weight of 687.90 g/mol, XLogP of 7.26, 5 rotatable bonds, 2 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)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;iridium;pentane-2,4-diol is sourced from PubChem (CID 140610524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).