3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol

C31H31IrN2O2- — CID 58461077

About 3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol

3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol (PubChem CID 58461077) has the molecular formula C31H31IrN2O2- and a molecular weight of 655.82 g/mol. Its IUPAC name is 3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol.

Molecular Properties

• Compound Name: 3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol
• PubChem CID: 58461077
• Molecular Formula: C31H31IrN2O2-
• Molecular Weight: 655.82 g/mol
• Exact Mass: 656.20
• IUPAC Name: 3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol
• SMILES: CC(O)CC(C)O.Cc1cnc(-c2[c-]cc3ccc(-c4ccc5ccccc5c4)cc3c2)c(C)n1.[Ir]
• InChI: InChI=1S/C26H19N2.C5H12O2.Ir/c1-17-16-27-26(18(2)28-17)24-12-9-20-8-11-23(14-25(20)15-24)22-10-7-19-5-3-4-6-21(19)13-22;1-4(6)3-5(2)7;/h3-11,13-16H,1-2H3;4-7H,3H2,1-2H3;/q-1
• InChIKey: CUYNMSGUEOVFGZ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	6.67
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 3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol?

The IUPAC name of 3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol (CID 58461077) is 3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol.

What is the SMILES notation for 3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol?

The canonical SMILES for 3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol is CC(O)CC(C)O.Cc1cnc(-c2[c-]cc3ccc(-c4ccc5ccccc5c4)cc3c2)c(C)n1.[Ir].

What is the InChIKey of 3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol?

The InChIKey is CUYNMSGUEOVFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2.C5H12O2.Ir/c1-17-16-27-26(18(2)28-17)24-12-9-20-8-11-23(14-25(20)15-24)22-10-7-19-5-3-4-6-21(19)13-22;1-4(6)3-5(2)7;/h3-11,13-16H,1-2H3;4-7H,3H2,1-2H3;/q-1;;.

What are the key properties of 3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol?

3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol has a molecular weight of 655.82 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol is sourced from PubChem (CID 58461077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).