hexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine)

C78H90N42O12Zn6 — CID 139115486

IUPAChexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine)
SMILESCN(C)C(=O)[O-].CN(C)C(=O)[O-].CN(C)C(=O)[O-].CN(C)C(=O)[O-].CN(C)C(=O)[O-].CN(C)C(=O)[O-].Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/6C5H4N5.6C5H5N.6C3H7NO2.6Zn/c6*6-4-3-5(9-1-7-3)10-2-8-4;6*1-2-4-6-5-3-1;6*1-4(2)3(5)6;;;;;;/h6*1-2H,(H2-,6,7,8,9,10);6*1-5H;6*1-2H3,(H,5,6);;;;;;/q6*-1;;;;;;;;;;;;;6*+2/p-6
InChIKeyGNBYSDPHXZGPQB-UHFFFAOYSA-H
MW2200.20 g/mol
LogP-2.79
Rot. Bonds

About hexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine)

hexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine) (PubChem CID 139115486) has the molecular formula C78H90N42O12Zn6 and a molecular weight of 2200.20 g/mol. Its IUPAC name is hexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine).

Molecular Properties

Compound Namehexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine)
PubChem CID139115486
Molecular FormulaC78H90N42O12Zn6
Molecular Weight2200.20 g/mol
Exact Mass2190.35
IUPAC Namehexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine)
SMILESCN(C)C(=O)[O-].CN(C)C(=O)[O-].CN(C)C(=O)[O-].CN(C)C(=O)[O-].CN(C)C(=O)[O-].CN(C)C(=O)[O-].Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/6C5H4N5.6C5H5N.6C3H7NO2.6Zn/c6*6-4-3-5(9-1-7-3)10-2-8-4;6*1-2-4-6-5-3-1;6*1-4(2)3(5)6;;;;;;/h6*1-2H,(H2-,6,7,8,9,10);6*1-5H;6*1-2H3,(H,5,6);;;;;;/q6*-1;;;;;;;;;;;;;6*+2/p-6
InChIKeyGNBYSDPHXZGPQB-UHFFFAOYSA-H
XLogP-2.79
TPSA810.30 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002200.20
LogP ≤ 5-2.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine)?
The IUPAC name of hexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine) (CID 139115486) is hexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine).
What is the SMILES notation for hexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine)?
The canonical SMILES for hexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine) is CN(C)C(=O)[O-].CN(C)C(=O)[O-].CN(C)C(=O)[O-].CN(C)C(=O)[O-].CN(C)C(=O)[O-].CN(C)C(=O)[O-].Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.Nc1ncnc2[n-]cnc12.[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of hexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine)?
The InChIKey is GNBYSDPHXZGPQB-UHFFFAOYSA-H. The full InChI is InChI=1S/6C5H4N5.6C5H5N.6C3H7NO2.6Zn/c6*6-4-3-5(9-1-7-3)10-2-8-4;6*1-2-4-6-5-3-1;6*1-4(2)3(5)6;;;;;;/h6*1-2H,(H2-,6,7,8,9,10);6*1-5H;6*1-2H3,(H,5,6);;;;;;/q6*-1;;;;;;;;;;;;;6*+2/p-6.
What are the key properties of hexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine)?
hexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine) has a molecular weight of 2200.20 g/mol, XLogP of -2.79, 0 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for hexazinc;hexakis(N,N-dimethylcarbamate);hexakis(purin-9-id-6-amine);hexakis(pyridine) is sourced from PubChem (CID 139115486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).