tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid

C116H128Ir4N23O6-5 — CID 157245415

About tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid

tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid (PubChem CID 157245415) has the molecular formula C116H128Ir4N23O6-5 and a molecular weight of 2709.32 g/mol. Its IUPAC name is tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid
• PubChem CID: 157245415
• Molecular Formula: C116H128Ir4N23O6-5
• Molecular Weight: 2709.32 g/mol
• Exact Mass: 2710.90
• IUPAC Name: tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid
• SMILES: CC(C)(C)c1nc(-n2c3[c-]cccc3c3ccccc32)nc(C(C)(C)C)n1.CC(C)(C)c1nc(-n2c3[c-]cccc3c3ccccc32)nc(C(C)(C)C)n1.CC(C)(C)c1nc(-n2c3[c-]cccc3c3ccccc32)nc(C(C)(C)C)n1.CC(C)(C)c1nc(-n2c3[c-]cccc3c3ccccc32)nc(C(C)(C)C)n1.CC(O)CC(C)O.Cc1n[n-]c(-c2ccccn2)n1.O=C(O)c1ccccn1.O=C(O)c1cnccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C23H25N4.C8H7N4.C6H5NO2.C5H4N2O2.C5H12O2.4Ir/c4*1-22(2,3)19-24-20(23(4,5)6)26-21(25-19)27-17-13-9-7-11-15(17)16-12-8-10-14-18(16)27;1-6-10-8(12-11-6)7-4-2-3-5-9-7;8-6(9)5-3-1-2-4-7-5;8-5(9)4-3-6-1-2-7-4;1-4(6)3-5(2)7;;;;/h4*7-13H,1-6H3;2-5H,1H3;1-4H,(H,8,9);1-3H,(H,8,9);4-7H,3H2,1-2H3;;;;/q5*-1
• InChIKey: SVVIKONNZGOWRZ-UHFFFAOYSA-N
• XLogP: 23.34
• TPSA: 380.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 9
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2709.32
LogP ≤ 5	23.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The IUPAC name of tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid (CID 157245415) is tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid.

What is the SMILES notation for tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The canonical SMILES for tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid is CC(C)(C)c1nc(-n2c3[c-]cccc3c3ccccc32)nc(C(C)(C)C)n1.CC(C)(C)c1nc(-n2c3[c-]cccc3c3ccccc32)nc(C(C)(C)C)n1.CC(C)(C)c1nc(-n2c3[c-]cccc3c3ccccc32)nc(C(C)(C)C)n1.CC(C)(C)c1nc(-n2c3[c-]cccc3c3ccccc32)nc(C(C)(C)C)n1.CC(O)CC(C)O.Cc1n[n-]c(-c2ccccn2)n1.O=C(O)c1ccccn1.O=C(O)c1cnccn1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

The InChIKey is SVVIKONNZGOWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C23H25N4.C8H7N4.C6H5NO2.C5H4N2O2.C5H12O2.4Ir/c4*1-22(2,3)19-24-20(23(4,5)6)26-21(25-19)27-17-13-9-7-11-15(17)16-12-8-10-14-18(16)27;1-6-10-8(12-11-6)7-4-2-3-5-9-7;8-6(9)5-3-1-2-4-7-5;8-5(9)4-3-6-1-2-7-4;1-4(6)3-5(2)7;;;;/h4*7-13H,1-6H3;2-5H,1H3;1-4H,(H,8,9);1-3H,(H,8,9);4-7H,3H2,1-2H3;;;;/q5*-1;;;;;;;.

What are the key properties of tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid?

tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid has a molecular weight of 2709.32 g/mol, XLogP of 23.34, 9 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(9-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-1H-carbazol-1-ide);tetrakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid is sourced from PubChem (CID 157245415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).