hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine

C126H92Ir6N30O6-8 — CID 158139070

About hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine

hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine (PubChem CID 158139070) has the molecular formula C126H92Ir6N30O6-8 and a molecular weight of 3275.63 g/mol. Its IUPAC name is hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine.

Molecular Properties

• Compound Name: hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine
• PubChem CID: 158139070
• Molecular Formula: C126H92Ir6N30O6-8
• Molecular Weight: 3275.63 g/mol
• Exact Mass: 3278.56
• IUPAC Name: hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine
• SMILES: CC(O)CC(C)O.Cc1n[n-]c(-c2ccccn2)n1.O=C(O)c1ccccn1.O=C(O)c1cnccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c3ccccc3n(-c3ncccn3)c12.[c-]1cccc2c3ccccc3n(-c3ncccn3)c12.[c-]1cccc2c3ccccc3n(-c3ncccn3)c12.[c-]1cccc2c3ccccc3n(-c3ncccn3)c12.[c-]1cccc2c3ccccc3n(-c3ncccn3)c12.[c-]1cccc2c3ccccc3n(-c3ncccn3)c12.c1ccc(-c2nnn[n-]2)nc1
• InChI: InChI=1S/6C16H10N3.C8H7N4.C6H4N5.C6H5NO2.C5H4N2O2.C5H12O2.6Ir/c6*1-3-8-14-12(6-1)13-7-2-4-9-15(13)19(14)16-17-10-5-11-18-16;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-7-5(3-1)6-8-10-11-9-6;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;;;;;;/h6*1-8,10-11H;2-5H,1H3;1-4H;1-4H,(H,8,9);1-3H,(H,8,9);4-7H,3H2,1-2H3;;;;;;/q8*-1
• InChIKey: VFMTXAXTPRUQTF-UHFFFAOYSA-N
• XLogP: 22.02
• TPSA: 456.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3275.63
LogP ≤ 5	22.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine?

The IUPAC name of hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine (CID 158139070) is hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine.

What is the SMILES notation for hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine?

The canonical SMILES for hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine is CC(O)CC(C)O.Cc1n[n-]c(-c2ccccn2)n1.O=C(O)c1ccccn1.O=C(O)c1cnccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c3ccccc3n(-c3ncccn3)c12.[c-]1cccc2c3ccccc3n(-c3ncccn3)c12.[c-]1cccc2c3ccccc3n(-c3ncccn3)c12.[c-]1cccc2c3ccccc3n(-c3ncccn3)c12.[c-]1cccc2c3ccccc3n(-c3ncccn3)c12.[c-]1cccc2c3ccccc3n(-c3ncccn3)c12.c1ccc(-c2nnn[n-]2)nc1.

What is the InChIKey of hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine?

The InChIKey is VFMTXAXTPRUQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/6C16H10N3.C8H7N4.C6H4N5.C6H5NO2.C5H4N2O2.C5H12O2.6Ir/c6*1-3-8-14-12(6-1)13-7-2-4-9-15(13)19(14)16-17-10-5-11-18-16;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-2-4-7-5(3-1)6-8-10-11-9-6;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;;;;;;/h6*1-8,10-11H;2-5H,1H3;1-4H;1-4H,(H,8,9);1-3H,(H,8,9);4-7H,3H2,1-2H3;;;;;;/q8*-1;;;;;;;;;.

What are the key properties of hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine?

hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine has a molecular weight of 3275.63 g/mol, XLogP of 22.02, 12 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(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;hexakis(9-pyrimidin-2-yl-1H-carbazol-1-ide);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine is sourced from PubChem (CID 158139070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).