trizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate

C66H66N6O17Zn3 — CID 139260500

IUPACtrizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.Cc1cnccc1-c1ccncc1C.O.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C14H10O4.C12H12N2.4C3H7NO.H2O.3Zn/c3*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;1-9-7-13-5-3-11(9)12-4-6-14-8-10(12)2;4*1-4(2)3-5;;;;/h3*1-8H,(H,15,16)(H,17,18);3-8H,1-2H3;4*3H,1-2H3;1H2;;;/q;;;;;;;;;3*+2/p-6
InChIKeyFBXJNSWTWOLJFO-UHFFFAOYSA-H
MW1411.45 g/mol
LogP0.99
Rot. Bonds14

About trizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate

trizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate (PubChem CID 139260500) has the molecular formula C66H66N6O17Zn3 and a molecular weight of 1411.45 g/mol. Its IUPAC name is trizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate.

Molecular Properties

Compound Nametrizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate
PubChem CID139260500
Molecular FormulaC66H66N6O17Zn3
Molecular Weight1411.45 g/mol
Exact Mass1406.24
IUPAC Nametrizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.Cc1cnccc1-c1ccncc1C.O.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C14H10O4.C12H12N2.4C3H7NO.H2O.3Zn/c3*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;1-9-7-13-5-3-11(9)12-4-6-14-8-10(12)2;4*1-4(2)3-5;;;;/h3*1-8H,(H,15,16)(H,17,18);3-8H,1-2H3;4*3H,1-2H3;1H2;;;/q;;;;;;;;;3*+2/p-6
InChIKeyFBXJNSWTWOLJFO-UHFFFAOYSA-H
XLogP0.99
TPSA379.30 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001411.45
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459604
Cobalt(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)
CID 3048880
Manganese(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)
CID 3048886
Nickel(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)
CID 3048887
4,4'-([2,2'-Bipyridine]-4,4'-diyl)dibenzoic acid
CID 1515250
4-[(4-Pyridin-4-ylpyridin-1-ium-1-yl)methyl]benzoic acid
CID 10599033
4,4'-([4,4'-Bipyridine]-2,6-diyl)dibenzoic acid
CID 91036592
4,4'-Bipyridine-terephthalic acid (1/1)
CID 118596757
4,4'-([2,3'-Bipyridine]-4,6-diyl) dibenzoic acid
CID 155920059
methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid
CID 87418543
Methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129061312
Methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 134274018

Frequently Asked Questions

What is the IUPAC name of trizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate?
The IUPAC name of trizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate (CID 139260500) is trizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate.
What is the SMILES notation for trizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate?
The canonical SMILES for trizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate is CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.Cc1cnccc1-c1ccncc1C.O.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of trizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate?
The InChIKey is FBXJNSWTWOLJFO-UHFFFAOYSA-H. The full InChI is InChI=1S/3C14H10O4.C12H12N2.4C3H7NO.H2O.3Zn/c3*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;1-9-7-13-5-3-11(9)12-4-6-14-8-10(12)2;4*1-4(2)3-5;;;;/h3*1-8H,(H,15,16)(H,17,18);3-8H,1-2H3;4*3H,1-2H3;1H2;;;/q;;;;;;;;;3*+2/p-6.
What are the key properties of trizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate?
trizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate has a molecular weight of 1411.45 g/mol, XLogP of 0.99, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;tris(4-(4-carboxylatophenyl)benzoate);tetrakis(N,N-dimethylformamide);3-methyl-4-(3-methyl-4-pyridinyl)pyridine;hydrate is sourced from PubChem (CID 139260500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).