dizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate)

C46H48N4O8Zn2 — CID 139077026

IUPACdizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate)
SMILESCN(C)c1ccncc1.CN(C)c1ccncc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2]
InChIInChI=1S/4C8H8O2.2C7H10N2.2Zn/c4*1-6-2-4-7(5-3-6)8(9)10;2*1-9(2)7-3-5-8-6-4-7;;/h4*2-5H,1H3,(H,9,10);2*3-6H,1-2H3;;/q;;;;;;2*+2/p-4
InChIKeyWCZQIKNCXYVTKS-UHFFFAOYSA-J
MW915.69 g/mol
LogP3.72
Rot. Bonds6

About dizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate)

dizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate) (PubChem CID 139077026) has the molecular formula C46H48N4O8Zn2 and a molecular weight of 915.69 g/mol. Its IUPAC name is dizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate).

Molecular Properties

Compound Namedizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate)
PubChem CID139077026
Molecular FormulaC46H48N4O8Zn2
Molecular Weight915.69 g/mol
Exact Mass912.21
IUPAC Namedizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate)
SMILESCN(C)c1ccncc1.CN(C)c1ccncc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2]
InChIInChI=1S/4C8H8O2.2C7H10N2.2Zn/c4*1-6-2-4-7(5-3-6)8(9)10;2*1-9(2)7-3-5-8-6-4-7;;/h4*2-5H,1H3,(H,9,10);2*3-6H,1-2H3;;/q;;;;;;2*+2/p-4
InChIKeyWCZQIKNCXYVTKS-UHFFFAOYSA-J
XLogP3.72
TPSA192.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.69
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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-Aminopyridinium 4-aminobenzoate dihydrate
CID 139060701
[4-(Dimethylamino)pyridin-1-ium-1-yl]-(4-methylbenzoyl)oxy-bis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139173949
4,4'-([4,4'-Bipyridine]-2,6-diyl)dibenzoic acid
CID 91036592
4,4'-([2,3'-Bipyridine]-4,6-diyl) dibenzoic acid
CID 155920059
Methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 134274018
Methyl 4-[[4-[3-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 134274020
1-Benzoyloxy-4-(4'-dimethylaminostyryl)pyri-dinium tetraphenylborate
CID 12181119
1-Benzoyloxy-4-methylpyridinium tetraphenylborate
CID 12181332
4-[[4-[1-[(4-Carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate)?
The IUPAC name of dizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate) (CID 139077026) is dizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate).
What is the SMILES notation for dizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate)?
The canonical SMILES for dizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate) is CN(C)c1ccncc1.CN(C)c1ccncc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate)?
The InChIKey is WCZQIKNCXYVTKS-UHFFFAOYSA-J. The full InChI is InChI=1S/4C8H8O2.2C7H10N2.2Zn/c4*1-6-2-4-7(5-3-6)8(9)10;2*1-9(2)7-3-5-8-6-4-7;;/h4*2-5H,1H3,(H,9,10);2*3-6H,1-2H3;;/q;;;;;;2*+2/p-4.
What are the key properties of dizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate)?
dizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate) has a molecular weight of 915.69 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(N,N-dimethylpyridin-4-amine);tetrakis(4-methylbenzoate) is sourced from PubChem (CID 139077026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).