bis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite

C22H18Cd2N14O8 — CID 139077680

IUPACbis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite
SMILESO=N[O-].O=N[O-].O=N[O-].O=N[O-].[Cd+2].[Cd+2].c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1
InChIInChI=1S/2C11H9N5.2Cd.4HNO2/c2*1-4-10(15-8-2-6-12-15)14-11(5-1)16-9-3-7-13-16;;;4*2-1-3/h2*1-9H;;;4*(H,2,3)/q;;2*+2;;;;/p-4
InChIKeyUQTJTGMTMMFNDK-UHFFFAOYSA-J
MW831.30 g/mol
LogP3.90
Rot. Bonds4

About bis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite

bis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite (PubChem CID 139077680) has the molecular formula C22H18Cd2N14O8 and a molecular weight of 831.30 g/mol. Its IUPAC name is bis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite.

Molecular Properties

Compound Namebis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite
PubChem CID139077680
Molecular FormulaC22H18Cd2N14O8
Molecular Weight831.30 g/mol
Exact Mass833.95
IUPAC Namebis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite
SMILESO=N[O-].O=N[O-].O=N[O-].O=N[O-].[Cd+2].[Cd+2].c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1
InChIInChI=1S/2C11H9N5.2Cd.4HNO2/c2*1-4-10(15-8-2-6-12-15)14-11(5-1)16-9-3-7-13-16;;;4*2-1-3/h2*1-9H;;;4*(H,2,3)/q;;2*+2;;;;/p-4
InChIKeyUQTJTGMTMMFNDK-UHFFFAOYSA-J
XLogP3.90
TPSA307.02 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2',2'',6Lambda4,6'lambda4,6''lambda4,8lambda4,8'lambda4,8''lambda4-nonaaza-7-cobalta-7,7',7''-spiroter[tricyclo[6.4.0.02,6]dodecane]-1(12),1'(12'),1''(12''),3,3',3'',5,5',5'',8,8',8'',10,10',10''-pentadecaene-7,7,7-tris(ylium); tris(trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane)
CID 154728151
2Lambda4,2'lambda4,6,6',12,12',16lambda4,16'lambda4,17lambda4,17'lambda4-decaaza-1-cobalta-1,1'-spirobi(pentacyclo(9.5.1.02,6.07,17.012,16)heptadecane)-2,2',4,4',7,7',9,9',11(17),11'(17'),13,13',15,15'-tetradecaene-1,1-bis(ylium); bis(trifluoro((trifluoromethanesulfonylazanidyl)sulfonyl)methane)
CID 154728746
iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate
CID 139139072
Bis-[4-methyl-2,6-di{pyrazol-1-yl}pyridine]iron(II) diperchlorate
CID 139143150
Bis-[4-methyl-2,6-di{pyrazol-1-yl}pyridine]iron(II) di-hexafluorophosphate
CID 139143151
Bis-[2,6-dipyrazol-1-ylpyridine]iron(II) ditetrafluoroborate
CID 139151619
Bis(2,6-bis(4-methylpyrazol-1-yl)pyridine);iron(2+);diperchlorate
CID 139152568
Bis-[2,6-dipyrazol-1-ylpyridine]iron(II) diperchlorate
CID 139153196
Bis-[2,6-di-(pyrazol-1-yl)pyridine]copper(II) ditetrafluoroborate
CID 139154501
Bis-[2,6-di-(pyrazol-1-yl)pyridine]zinc(II) ditetrafluoroborate
CID 139154502
Bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate
CID 139158173
Bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate
CID 139162124

Frequently Asked Questions

What is the IUPAC name of bis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite?
The IUPAC name of bis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite (CID 139077680) is bis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite.
What is the SMILES notation for bis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite?
The canonical SMILES for bis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite is O=N[O-].O=N[O-].O=N[O-].O=N[O-].[Cd+2].[Cd+2].c1cc(-n2cccn2)nc(-n2cccn2)c1.c1cc(-n2cccn2)nc(-n2cccn2)c1.
What is the InChIKey of bis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite?
The InChIKey is UQTJTGMTMMFNDK-UHFFFAOYSA-J. The full InChI is InChI=1S/2C11H9N5.2Cd.4HNO2/c2*1-4-10(15-8-2-6-12-15)14-11(5-1)16-9-3-7-13-16;;;4*2-1-3/h2*1-9H;;;4*(H,2,3)/q;;2*+2;;;;/p-4.
What are the key properties of bis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite?
bis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite has a molecular weight of 831.30 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cadmium(2+));bis(2,6-di(pyrazol-1-yl)pyridine);tetranitrite is sourced from PubChem (CID 139077680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).