9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide

C56H36IrN8-2 — CID 153468266

About 9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide

9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide (PubChem CID 153468266) has the molecular formula C56H36IrN8-2 and a molecular weight of 1013.18 g/mol. Its IUPAC name is 9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide.

Molecular Properties

• Compound Name: 9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide
• PubChem CID: 153468266
• Molecular Formula: C56H36IrN8-2
• Molecular Weight: 1013.18 g/mol
• Exact Mass: 1013.27
• IUPAC Name: 9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide
• SMILES: Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[c-]1cc(-n2c3ccccc3c3ccccc32)ccc1-c1nnc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)nn1
• InChI: InChI=1S/C38H23N6.C18H13N2.Ir/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)43(33)27-21-17-25(18-22-27)37-39-41-38(42-40-37)26-19-23-28(24-20-26)44-35-15-7-3-11-31(35)32-12-4-8-16-36(32)44;1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;/h1-19,21-24H;2-8,10-12H,1H3;/q2*-1
• InChIKey: IVAHREHRMIKDQO-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 79.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.18
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide?

The IUPAC name of 9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide (CID 153468266) is 9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide.

What is the SMILES notation for 9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide?

The canonical SMILES for 9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide is Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[c-]1cc(-n2c3ccccc3c3ccccc32)ccc1-c1nnc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)nn1.

What is the InChIKey of 9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide?

The InChIKey is IVAHREHRMIKDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N6.C18H13N2.Ir/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)43(33)27-21-17-25(18-22-27)37-39-41-38(42-40-37)26-19-23-28(24-20-26)44-35-15-7-3-11-31(35)32-12-4-8-16-36(32)44;1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;/h1-19,21-24H;2-8,10-12H,1H3;/q2*-1;.

What are the key properties of 9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide?

9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide has a molecular weight of 1013.18 g/mol, XLogP of 12.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide is sourced from PubChem (CID 153468266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).