dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole)

C102H120Cd4N42O8+10 — CID 11980546

About dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole)

dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole) (PubChem CID 11980546) has the molecular formula C102H120Cd4N42O8+10 and a molecular weight of 2512.02 g/mol. Its IUPAC name is dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole).

Molecular Properties

• Compound Name: dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole)
• PubChem CID: 11980546
• Molecular Formula: C102H120Cd4N42O8+10
• Molecular Weight: 2512.02 g/mol
• Exact Mass: 2516.64
• IUPAC Name: dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole)
• SMILES: CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.Cc1c(COCC(n2cccn2)(n2cccn2)n2cccn2)c(C)c(COCC(n2cccn2)(n2cccn2)n2cccn2)c(C)c1COCC(n1cccn1)(n1cccn1)n1cccn1.Cc1c(COCC(n2cccn2)(n2cccn2)n2cccn2)c(C)c(COCC(n2cccn2)(n2cccn2)n2cccn2)c(C)c1COCC(n1cccn1)(n1cccn1)n1cccn1.[Cd+2].[Cd+2].[Cd+2].[Cd+2].[OH3+].[OH3+]
• InChI: InChI=1S/2C45H48N18O3.6C2H3N.4Cd.2H2O/c2*1-37-40(31-64-34-43(55-22-4-13-46-55,56-23-5-14-47-56)57-24-6-15-48-57)38(2)42(33-66-36-45(61-28-10-19-52-61,62-29-11-20-53-62)63-30-12-21-54-63)39(3)41(37)32-65-35-44(58-25-7-16-49-58,59-26-8-17-50-59)60-27-9-18-51-60;6*1-2-3;;;;;;/h2*4-30H,31-36H2,1-3H3;6*1H3;;;;;2*1H2/q;;;;;;;;4*+2;;/p+2
• InChIKey: ROKBZSNPJUEVOT-UHFFFAOYSA-P
• XLogP: 9.63
• TPSA: 584.88 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 42
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2512.02
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole)?

The IUPAC name of dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole) (CID 11980546) is dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole).

What is the SMILES notation for dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole)?

The canonical SMILES for dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole) is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.Cc1c(COCC(n2cccn2)(n2cccn2)n2cccn2)c(C)c(COCC(n2cccn2)(n2cccn2)n2cccn2)c(C)c1COCC(n1cccn1)(n1cccn1)n1cccn1.Cc1c(COCC(n2cccn2)(n2cccn2)n2cccn2)c(C)c(COCC(n2cccn2)(n2cccn2)n2cccn2)c(C)c1COCC(n1cccn1)(n1cccn1)n1cccn1.[Cd+2].[Cd+2].[Cd+2].[Cd+2].[OH3+].[OH3+].

What is the InChIKey of dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole)?

The InChIKey is ROKBZSNPJUEVOT-UHFFFAOYSA-P. The full InChI is InChI=1S/2C45H48N18O3.6C2H3N.4Cd.2H2O/c2*1-37-40(31-64-34-43(55-22-4-13-46-55,56-23-5-14-47-56)57-24-6-15-48-57)38(2)42(33-66-36-45(61-28-10-19-52-61,62-29-11-20-53-62)63-30-12-21-54-63)39(3)41(37)32-65-35-44(58-25-7-16-49-58,59-26-8-17-50-59)60-27-9-18-51-60;6*1-2-3;;;;;;/h2*4-30H,31-36H2,1-3H3;6*1H3;;;;;2*1H2/q;;;;;;;;4*+2;;/p+2.

What are the key properties of dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole)?

dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole) has a molecular weight of 2512.02 g/mol, XLogP of 9.63, 42 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for dioxidanium;hexakis(acetonitrile);tetrakis(cadmium(2+));bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole) is sourced from PubChem (CID 11980546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).