trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate

C60H50Br8Cl2N10O12Zn3 — CID 139088645

IUPACtrizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate
SMILESCC#N.CC#N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-]c1c(Br)cc(Br)cc1/C=N/CCc1ccccn1.[O-]c1c(Br)cc(Br)cc1/C=N/CCc1ccccn1.[O-]c1c(Br)cc(Br)cc1/C=N/CCc1ccccn1.[O-]c1c(Br)cc(Br)cc1/C=N/CCc1ccccn1.[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/4C14H12Br2N2O.2C2H3N.2ClHO4.3Zn/c4*15-11-7-10(14(19)13(16)8-11)9-17-6-4-12-3-1-2-5-18-12;2*1-2-3;2*2-1(3,4)5;;;/h4*1-3,5,7-9,19H,4,6H2;2*1H3;2*(H,2,3,4,5);;;/q;;;;;;;;3*+2/p-6/b4*17-9+;;;;;;;
InChIKeyQVDNPVAOQNDLDV-IMRPJQSZSA-H
MW2009.43 g/mol
LogP4.91
Rot. Bonds16

About trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate

trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate (PubChem CID 139088645) has the molecular formula C60H50Br8Cl2N10O12Zn3 and a molecular weight of 2009.43 g/mol. Its IUPAC name is trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate.

Molecular Properties

Compound Nametrizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate
PubChem CID139088645
Molecular FormulaC60H50Br8Cl2N10O12Zn3
Molecular Weight2009.43 g/mol
Exact Mass1995.43
IUPAC Nametrizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate
SMILESCC#N.CC#N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-]c1c(Br)cc(Br)cc1/C=N/CCc1ccccn1.[O-]c1c(Br)cc(Br)cc1/C=N/CCc1ccccn1.[O-]c1c(Br)cc(Br)cc1/C=N/CCc1ccccn1.[O-]c1c(Br)cc(Br)cc1/C=N/CCc1ccccn1.[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/4C14H12Br2N2O.2C2H3N.2ClHO4.3Zn/c4*15-11-7-10(14(19)13(16)8-11)9-17-6-4-12-3-1-2-5-18-12;2*1-2-3;2*2-1(3,4)5;;;/h4*1-3,5,7-9,19H,4,6H2;2*1H3;2*(H,2,3,4,5);;;/q;;;;;;;;3*+2/p-6/b4*17-9+;;;;;;;
InChIKeyQVDNPVAOQNDLDV-IMRPJQSZSA-H
XLogP4.91
TPSA425.30 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002009.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate
CID 139073481
4-propan-2-yl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenol
CID 139174160
zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate
CID 139059965
2-(2-pyridin-2-ylethyliminomethyl)benzene-1,4-diol
CID 136738932
1-(1-methyltriazol-4-yl)-N-(2-pyridin-2-ylethyl)methanimine
CID 132512945
copper;bis(2,4-dibromo-6-(naphthalen-1-yliminomethyl)phenolate);1,10-phenanthroline
CID 139073230
N-(2-pyridin-2-ylethyl)-1-[3-(2-pyridin-2-ylethyliminomethyl)-1H-pyrazol-5-yl]methanimine
CID 136836155
2,5-bis(pyridin-2-ylmethyliminomethyl)benzene-1,4-diol
CID 136832873
zinc;2-pyridin-2-yl-N,N-bis(2-pyridin-2-ylethyl)ethanamine;diperchlorate
CID 139055995
dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate
CID 139061695
dicopper;bis(2-(benzyliminomethyl)-4,6-dichlorophenolate);bis(pyridin-2-ylmethanolate)
CID 139173108
dicopper;bis(2-pyridin-2-ylethanamine);diazide;diperchlorate;dihydrate
CID 139056923

Frequently Asked Questions

What is the IUPAC name of trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate?
The IUPAC name of trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate (CID 139088645) is trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate.
What is the SMILES notation for trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate?
The canonical SMILES for trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate is CC#N.CC#N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-]c1c(Br)cc(Br)cc1/C=N/CCc1ccccn1.[O-]c1c(Br)cc(Br)cc1/C=N/CCc1ccccn1.[O-]c1c(Br)cc(Br)cc1/C=N/CCc1ccccn1.[O-]c1c(Br)cc(Br)cc1/C=N/CCc1ccccn1.[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate?
The InChIKey is QVDNPVAOQNDLDV-IMRPJQSZSA-H. The full InChI is InChI=1S/4C14H12Br2N2O.2C2H3N.2ClHO4.3Zn/c4*15-11-7-10(14(19)13(16)8-11)9-17-6-4-12-3-1-2-5-18-12;2*1-2-3;2*2-1(3,4)5;;;/h4*1-3,5,7-9,19H,4,6H2;2*1H3;2*(H,2,3,4,5);;;/q;;;;;;;;3*+2/p-6/b4*17-9+;;;;;;;.
What are the key properties of trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate?
trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate has a molecular weight of 2009.43 g/mol, XLogP of 4.91, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate is sourced from PubChem (CID 139088645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).