2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine

C153H93Ir2N17-6 — CID 159295948

About 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine

2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine (PubChem CID 159295948) has the molecular formula C153H93Ir2N17-6 and a molecular weight of 2553.98 g/mol. Its IUPAC name is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine.

Molecular Properties

• Compound Name: 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine
• PubChem CID: 159295948
• Molecular Formula: C153H93Ir2N17-6
• Molecular Weight: 2553.98 g/mol
• Exact Mass: 2553.71
• IUPAC Name: 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine
• SMILES: [Ir].[Ir].[c-]1cc2c3c4c(ccc3c1-n1[c-][n+](-c3ccc5ccc6cccc7ccc3c5c67)cc1)C=CCC4=CC2.[c-]1cc2c3c4c(ccc3c1-n1[c-][n+](-c3ccc5ccc6cccc7ccc3c5c67)cc1)C=CCC4=CC2.[c-]1cc2c3c4c(ccc3c1-n1[c-][n+](-c3ccc5ccc6cccc7ccc3c5c67)cc1)C=CCC4=CC2.[c-]1cc2c3c4c(ccc3c1-n1[c-][n+](-c3ccc5ccc6cccc7ccc3c5c67)cc1)C=CCC4=CC2.c1ccc(-c2cnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1
• InChI: InChI=1S/4C35H21N2.C7H5N4.C6H4N5.2Ir/c4*1-3-22-7-9-26-13-17-30(28-15-11-24(5-1)32(22)34(26)28)36-19-20-37(21-36)31-18-14-27-10-8-23-4-2-6-25-12-16-29(31)35(27)33(23)25;1-2-4-8-6(3-1)7-5-9-11-10-7;1-2-4-7-5(3-1)6-8-10-11-9-6;;/h4*1-3,5-9,11-17,19-20H,4,10H2;1-5H;1-4H;;/q6*-1
• InChIKey: RXQOGFYMXHQFHJ-UHFFFAOYSA-N
• XLogP: 31.43
• TPSA: 153.67 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2553.98
LogP ≤ 5	31.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine?

The IUPAC name of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine (CID 159295948) is 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine.

What is the SMILES notation for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine?

The canonical SMILES for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine is [Ir].[Ir].[c-]1cc2c3c4c(ccc3c1-n1[c-][n+](-c3ccc5ccc6cccc7ccc3c5c67)cc1)C=CCC4=CC2.[c-]1cc2c3c4c(ccc3c1-n1[c-][n+](-c3ccc5ccc6cccc7ccc3c5c67)cc1)C=CCC4=CC2.[c-]1cc2c3c4c(ccc3c1-n1[c-][n+](-c3ccc5ccc6cccc7ccc3c5c67)cc1)C=CCC4=CC2.[c-]1cc2c3c4c(ccc3c1-n1[c-][n+](-c3ccc5ccc6cccc7ccc3c5c67)cc1)C=CCC4=CC2.c1ccc(-c2cnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1.

What is the InChIKey of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine?

The InChIKey is RXQOGFYMXHQFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C35H21N2.C7H5N4.C6H4N5.2Ir/c4*1-3-22-7-9-26-13-17-30(28-15-11-24(5-1)32(22)34(26)28)36-19-20-37(21-36)31-18-14-27-10-8-23-4-2-6-25-12-16-29(31)35(27)33(23)25;1-2-4-8-6(3-1)7-5-9-11-10-7;1-2-4-7-5(3-1)6-8-10-11-9-6;;/h4*1-3,5-9,11-17,19-20H,4,10H2;1-5H;1-4H;;/q6*-1;;.

What are the key properties of 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine?

2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine has a molecular weight of 2553.98 g/mol, XLogP of 31.43, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine is sourced from PubChem (CID 159295948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).