trizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide)

C84H78N12O24Zn3 — CID 139079980

IUPACtrizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide)
SMILESCOc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/6C8H8O3.6C6H6N2O.3Zn/c6*1-11-7-4-2-6(3-5-7)8(9)10;6*7-6(9)5-2-1-3-8-4-5;;;/h6*2-5H,1H3,(H,9,10);6*1-4H,(H2,7,9);;;/q;;;;;;;;;;;;3*+2/p-6
InChIKeyHSCKPABXAMZQPJ-UHFFFAOYSA-H
MW1835.78 g/mol
LogP1.43
Rot. Bonds18

About trizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide)

trizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide) (PubChem CID 139079980) has the molecular formula C84H78N12O24Zn3 and a molecular weight of 1835.78 g/mol. Its IUPAC name is trizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide).

Molecular Properties

Compound Nametrizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide)
PubChem CID139079980
Molecular FormulaC84H78N12O24Zn3
Molecular Weight1835.78 g/mol
Exact Mass1830.31
IUPAC Nametrizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide)
SMILESCOc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/6C8H8O3.6C6H6N2O.3Zn/c6*1-11-7-4-2-6(3-5-7)8(9)10;6*7-6(9)5-2-1-3-8-4-5;;;/h6*2-5H,1H3,(H,9,10);6*1-4H,(H2,7,9);;;/q;;;;;;;;;;;;3*+2/p-6
InChIKeyHSCKPABXAMZQPJ-UHFFFAOYSA-H
XLogP1.43
TPSA632.04 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001835.78
LogP ≤ 51.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

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 trizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide)?
The IUPAC name of trizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide) (CID 139079980) is trizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide).
What is the SMILES notation for trizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide)?
The canonical SMILES for trizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide) is COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of trizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide)?
The InChIKey is HSCKPABXAMZQPJ-UHFFFAOYSA-H. The full InChI is InChI=1S/6C8H8O3.6C6H6N2O.3Zn/c6*1-11-7-4-2-6(3-5-7)8(9)10;6*7-6(9)5-2-1-3-8-4-5;;;/h6*2-5H,1H3,(H,9,10);6*1-4H,(H2,7,9);;;/q;;;;;;;;;;;;3*+2/p-6.
What are the key properties of trizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide)?
trizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide) has a molecular weight of 1835.78 g/mol, XLogP of 1.43, 18 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;hexakis(4-methoxybenzoate);hexakis(pyridine-3-carboxamide) is sourced from PubChem (CID 139079980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).