tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate)

C60H42Cd3N36O6 — CID 139069091

About tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate)

tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate) (PubChem CID 139069091) has the molecular formula C60H42Cd3N36O6 and a molecular weight of 1700.48 g/mol. Its IUPAC name is tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate).

Molecular Properties

• Compound Name: tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate)
• PubChem CID: 139069091
• Molecular Formula: C60H42Cd3N36O6
• Molecular Weight: 1700.48 g/mol
• Exact Mass: 1704.12
• IUPAC Name: tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate)
• SMILES: Cc1ccc[n+]2c([O-])c(-c3nnn[n-]3)cnc12.Cc1ccc[n+]2c([O-])c(-c3nnn[n-]3)cnc12.Cc1ccc[n+]2c([O-])c(-c3nnn[n-]3)cnc12.Cc1ccc[n+]2c([O-])c(-c3nnn[n-]3)cnc12.Cc1ccc[n+]2c([O-])c(-c3nnn[n-]3)cnc12.Cc1ccc[n+]2c([O-])c(-c3nnn[n-]3)cnc12.[Cd+2].[Cd+2].[Cd+2]
• InChI: InChI=1S/6C10H7N6O.3Cd/c6*1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8;;;/h6*2-5H,1H3;;;/q6*-1;3*+2
• InChIKey: XFVZWYCRTMXNNU-UHFFFAOYSA-N
• XLogP: -5.94
• TPSA: 556.92 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 6
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1700.48
LogP ≤ 5	-5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate)?

The IUPAC name of tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate) (CID 139069091) is tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate).

What is the SMILES notation for tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate)?

The canonical SMILES for tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate) is Cc1ccc[n+]2c([O-])c(-c3nnn[n-]3)cnc12.Cc1ccc[n+]2c([O-])c(-c3nnn[n-]3)cnc12.Cc1ccc[n+]2c([O-])c(-c3nnn[n-]3)cnc12.Cc1ccc[n+]2c([O-])c(-c3nnn[n-]3)cnc12.Cc1ccc[n+]2c([O-])c(-c3nnn[n-]3)cnc12.Cc1ccc[n+]2c([O-])c(-c3nnn[n-]3)cnc12.[Cd+2].[Cd+2].[Cd+2].

What is the InChIKey of tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate)?

The InChIKey is XFVZWYCRTMXNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/6C10H7N6O.3Cd/c6*1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8;;;/h6*2-5H,1H3;;;/q6*-1;3*+2.

What are the key properties of tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate)?

tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate) has a molecular weight of 1700.48 g/mol, XLogP of -5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tris(cadmium(2+));hexakis(9-methyl-3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrido[1,2-a]pyrimidin-5-ium-4-olate) is sourced from PubChem (CID 139069091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).