dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate

C38H50Cl2N8O12Zn2 — CID 139132834

IUPACdizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate
SMILESCCO.CCO.Cc1cc2c([O-])c(c1)/C=N/CCC/N=C/c1cc(C)cc(c1[O-])/C=N/CCC/N=C\2.Nc1ccncc1.Nc1ccncc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2]
InChIInChI=1S/C24H28N4O2.2C5H6N2.2C2H6O.2ClHO4.2Zn/c1-17-9-19-13-25-5-3-7-27-15-21-11-18(2)12-22(24(21)30)16-28-8-4-6-26-14-20(10-17)23(19)29;2*6-5-1-3-7-4-2-5;2*1-2-3;2*2-1(3,4)5;;/h9-16,29-30H,3-8H2,1-2H3;2*1-4H,(H2,6,7);2*3H,2H2,1H3;2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b25-13-,26-14+,27-15+,28-16+;;;;;;;;
InChIKeyMRYDGVCDGCYWMH-JHHALANBSA-J
MW1012.55 g/mol
LogP-5.57
Rot. Bonds

About dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate

dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate (PubChem CID 139132834) has the molecular formula C38H50Cl2N8O12Zn2 and a molecular weight of 1012.55 g/mol. Its IUPAC name is dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate.

Molecular Properties

Compound Namedizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate
PubChem CID139132834
Molecular FormulaC38H50Cl2N8O12Zn2
Molecular Weight1012.55 g/mol
Exact Mass1008.15
IUPAC Namedizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate
SMILESCCO.CCO.Cc1cc2c([O-])c(c1)/C=N/CCC/N=C/c1cc(C)cc(c1[O-])/C=N/CCC/N=C\2.Nc1ccncc1.Nc1ccncc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2]
InChIInChI=1S/C24H28N4O2.2C5H6N2.2C2H6O.2ClHO4.2Zn/c1-17-9-19-13-25-5-3-7-27-15-21-11-18(2)12-22(24(21)30)16-28-8-4-6-26-14-20(10-17)23(19)29;2*6-5-1-3-7-4-2-5;2*1-2-3;2*2-1(3,4)5;;/h9-16,29-30H,3-8H2,1-2H3;2*1-4H,(H2,6,7);2*3H,2H2,1H3;2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b25-13-,26-14+,27-15+,28-16+;;;;;;;;
InChIKeyMRYDGVCDGCYWMH-JHHALANBSA-J
XLogP-5.57
TPSA398.32 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.55
LogP ≤ 5-5.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate?
The IUPAC name of dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate (CID 139132834) is dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate.
What is the SMILES notation for dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate?
The canonical SMILES for dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate is CCO.CCO.Cc1cc2c([O-])c(c1)/C=N/CCC/N=C/c1cc(C)cc(c1[O-])/C=N/CCC/N=C\2.Nc1ccncc1.Nc1ccncc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate?
The InChIKey is MRYDGVCDGCYWMH-JHHALANBSA-J. The full InChI is InChI=1S/C24H28N4O2.2C5H6N2.2C2H6O.2ClHO4.2Zn/c1-17-9-19-13-25-5-3-7-27-15-21-11-18(2)12-22(24(21)30)16-28-8-4-6-26-14-20(10-17)23(19)29;2*6-5-1-3-7-4-2-5;2*1-2-3;2*2-1(3,4)5;;/h9-16,29-30H,3-8H2,1-2H3;2*1-4H,(H2,6,7);2*3H,2H2,1H3;2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b25-13-,26-14+,27-15+,28-16+;;;;;;;;.
What are the key properties of dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate?
dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate has a molecular weight of 1012.55 g/mol, XLogP of -5.57, 0 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate is sourced from PubChem (CID 139132834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).