hexakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine

C144H104Ir6N30O6-8 — CID 159037112

About hexakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;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;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine (PubChem CID 159037112) has the molecular formula C144H104Ir6N30O6-8 and a molecular weight of 3503.92 g/mol. Its IUPAC name is hexakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;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;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine
• PubChem CID: 159037112
• Molecular Formula: C144H104Ir6N30O6-8
• Molecular Weight: 3503.92 g/mol
• Exact Mass: 3506.66
• IUPAC Name: hexakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;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-]1ccc2ccccc2c1-n1c2ccccc2n2ccnc12.[c-]1ccc2ccccc2c1-n1c2ccccc2n2ccnc12.[c-]1ccc2ccccc2c1-n1c2ccccc2n2ccnc12.[c-]1ccc2ccccc2c1-n1c2ccccc2n2ccnc12.[c-]1ccc2ccccc2c1-n1c2ccccc2n2ccnc12.[c-]1ccc2ccccc2c1-n1c2ccccc2n2ccnc12.c1ccc(-c2nnn[n-]2)nc1
• InChI: InChI=1S/6C19H12N3.C8H7N4.C6H4N5.C6H5NO2.C5H4N2O2.C5H12O2.6Ir/c6*1-2-8-15-14(6-1)7-5-11-16(15)22-18-10-4-3-9-17(18)21-13-12-20-19(21)22;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*1-10,12-13H;2-5H,1H3;1-4H;1-4H,(H,8,9);1-3H,(H,8,9);4-7H,3H2,1-2H3;;;;;;/q8*-1
• InChIKey: LYJNGMVDNZYTOH-UHFFFAOYSA-N
• XLogP: 27.16
• TPSA: 405.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3503.92
LogP ≤ 5	27.16
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;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;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;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine (CID 159037112) is hexakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;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;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;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;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;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-]1ccc2ccccc2c1-n1c2ccccc2n2ccnc12.[c-]1ccc2ccccc2c1-n1c2ccccc2n2ccnc12.[c-]1ccc2ccccc2c1-n1c2ccccc2n2ccnc12.[c-]1ccc2ccccc2c1-n1c2ccccc2n2ccnc12.[c-]1ccc2ccccc2c1-n1c2ccccc2n2ccnc12.[c-]1ccc2ccccc2c1-n1c2ccccc2n2ccnc12.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;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine?

The InChIKey is LYJNGMVDNZYTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/6C19H12N3.C8H7N4.C6H4N5.C6H5NO2.C5H4N2O2.C5H12O2.6Ir/c6*1-2-8-15-14(6-1)7-5-11-16(15)22-18-10-4-3-9-17(18)21-13-12-20-19(21)22;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*1-10,12-13H;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;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;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;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine has a molecular weight of 3503.92 g/mol, XLogP of 27.16, 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;hexakis(4-(2H-naphthalen-2-id-1-yl)imidazo[1,2-a]benzimidazole);pentane-2,4-diol;pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine is sourced from PubChem (CID 159037112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).