iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol

C113H91Ir2N12O2-2 — CID 157276613

About iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol

iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol (PubChem CID 157276613) has the molecular formula C113H91Ir2N12O2-2 and a molecular weight of 2033.49 g/mol. Its IUPAC name is iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol.

Molecular Properties

• Compound Name: iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol
• PubChem CID: 157276613
• Molecular Formula: C113H91Ir2N12O2-2
• Molecular Weight: 2033.49 g/mol
• Exact Mass: 2033.67
• IUPAC Name: iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol
• SMILES: CC(O)CC(C)O.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2ccccc2c2cc(-c3ccccn3)ccc21.[Ir+3].[Ir]
• InChI: InChI=1S/C18H14N2.5C18H13N2.C5H12O2.2Ir/c6*1-20-17-8-3-2-6-14(17)15-12-13(9-10-18(15)20)16-7-4-5-11-19-16;1-4(6)3-5(2)7;;/h2-12H,1H3;5*2-8,10-12H,1H3;4-7H,3H2,1-2H3;;/q;5*-1;;;+3
• InChIKey: ZCHMEAZTEHMEBI-UHFFFAOYSA-N
• XLogP: 25.50
• TPSA: 147.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2033.49
LogP ≤ 5	25.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol?

The IUPAC name of iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol (CID 157276613) is iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol.

What is the SMILES notation for iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol?

The canonical SMILES for iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol is CC(O)CC(C)O.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.Cn1c2ccccc2c2cc(-c3ccccn3)ccc21.[Ir+3].[Ir].

What is the InChIKey of iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol?

The InChIKey is ZCHMEAZTEHMEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2.5C18H13N2.C5H12O2.2Ir/c6*1-20-17-8-3-2-6-14(17)15-12-13(9-10-18(15)20)16-7-4-5-11-19-16;1-4(6)3-5(2)7;;/h2-12H,1H3;5*2-8,10-12H,1H3;4-7H,3H2,1-2H3;;/q;5*-1;;;+3.

What are the key properties of iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol?

iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol has a molecular weight of 2033.49 g/mol, XLogP of 25.50, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;iridium(3+);9-methyl-3-pyridin-2-ylcarbazole;pentakis(9-methyl-3-pyridin-2-yl-2H-carbazol-2-ide);pentane-2,4-diol is sourced from PubChem (CID 157276613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).