benzoic acid;bis(nickel(2+));tetrabenzoate

C42H32Ni2O12 — CID 139077656

IUPACbenzoic acid;bis(nickel(2+));tetrabenzoate
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ni+2].[Ni+2]
InChIInChI=1S/6C7H6O2.2Ni/c6*8-7(9)6-4-2-1-3-5-6;;/h6*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4
InChIKeySAVFRIXWUTZLLE-UHFFFAOYSA-J
MW846.09 g/mol
LogP2.96
Rot. Bonds6

About benzoic acid;bis(nickel(2+));tetrabenzoate

benzoic acid;bis(nickel(2+));tetrabenzoate (PubChem CID 139077656) has the molecular formula C42H32Ni2O12 and a molecular weight of 846.09 g/mol. Its IUPAC name is benzoic acid;bis(nickel(2+));tetrabenzoate.

Molecular Properties

Compound Namebenzoic acid;bis(nickel(2+));tetrabenzoate
PubChem CID139077656
Molecular FormulaC42H32Ni2O12
Molecular Weight846.09 g/mol
Exact Mass844.06
IUPAC Namebenzoic acid;bis(nickel(2+));tetrabenzoate
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ni+2].[Ni+2]
InChIInChI=1S/6C7H6O2.2Ni/c6*8-7(9)6-4-2-1-3-5-6;;/h6*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4
InChIKeySAVFRIXWUTZLLE-UHFFFAOYSA-J
XLogP2.96
TPSA235.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500846.09
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 45377724
4-(4-(3,5-Bis(4-(4-carboxyphenyl)phenyl)phenyl)phenyl)benzoic acid
CID 59567202
4,4'-(1,2-Diphenylethene-1,2-diyl)dibenzoic acid
CID 76468768
Ramizol
CID 53240412
4-(Triphenylsilyl)benzoic acid
CID 224225
4,4'-(1,2-Diphenyl-1,2-ethenediyl)bis[benzoic acid]
CID 56942425
Titan-tetrabenzoat
CID 18781418
Zirconium 1,4-dicarboxybenzene MOF (UiO-66)
CID 162533375
Bis(benzoyloxy)(triphenyl)-lambda~5~-stibane
CID 16685126
Neodymium benzoate
CID 129692242
Benzoic acid;carbon monoxide;ruthenium;bis(tris[4-(trifluoromethyl)phenyl]phosphane)
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Fe(dbm)3
CID 10941602

Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis(nickel(2+));tetrabenzoate?
The IUPAC name of benzoic acid;bis(nickel(2+));tetrabenzoate (CID 139077656) is benzoic acid;bis(nickel(2+));tetrabenzoate.
What is the SMILES notation for benzoic acid;bis(nickel(2+));tetrabenzoate?
The canonical SMILES for benzoic acid;bis(nickel(2+));tetrabenzoate is O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ni+2].[Ni+2].
What is the InChIKey of benzoic acid;bis(nickel(2+));tetrabenzoate?
The InChIKey is SAVFRIXWUTZLLE-UHFFFAOYSA-J. The full InChI is InChI=1S/6C7H6O2.2Ni/c6*8-7(9)6-4-2-1-3-5-6;;/h6*1-5H,(H,8,9);;/q;;;;;;2*+2/p-4.
What are the key properties of benzoic acid;bis(nickel(2+));tetrabenzoate?
benzoic acid;bis(nickel(2+));tetrabenzoate has a molecular weight of 846.09 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis(nickel(2+));tetrabenzoate is sourced from PubChem (CID 139077656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).