benzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);tetrabenzoate

C110H88Co2N8O20 — CID 139086413

IUPACbenzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);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.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Co+2].[Co+2].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/4C10H8N2.10C7H6O2.2Co/c4*1-5-11-6-2-9(1)10-3-7-12-8-4-10;10*8-7(9)6-4-2-1-3-5-6;;/h4*1-8H;10*1-5H,(H,8,9);;/q;;;;;;;;;;;;;;2*+2/p-4
InChIKeyUCCJXGHRSXXBRC-UHFFFAOYSA-J
MW1959.82 g/mol
LogP17.08
Rot. Bonds14

About benzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);tetrabenzoate

benzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);tetrabenzoate (PubChem CID 139086413) has the molecular formula C110H88Co2N8O20 and a molecular weight of 1959.82 g/mol. Its IUPAC name is benzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);tetrabenzoate.

Molecular Properties

Compound Namebenzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);tetrabenzoate
PubChem CID139086413
Molecular FormulaC110H88Co2N8O20
Molecular Weight1959.82 g/mol
Exact Mass1958.48
IUPAC Namebenzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);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.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Co+2].[Co+2].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/4C10H8N2.10C7H6O2.2Co/c4*1-5-11-6-2-9(1)10-3-7-12-8-4-10;10*8-7(9)6-4-2-1-3-5-6;;/h4*1-8H;10*1-5H,(H,8,9);;/q;;;;;;;;;;;;;;2*+2/p-4
InChIKeyUCCJXGHRSXXBRC-UHFFFAOYSA-J
XLogP17.08
TPSA487.44 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001959.82
LogP ≤ 517.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);tetrabenzoate?
The IUPAC name of benzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);tetrabenzoate (CID 139086413) is benzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);tetrabenzoate.
What is the SMILES notation for benzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);tetrabenzoate?
The canonical SMILES for benzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);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.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Co+2].[Co+2].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of benzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);tetrabenzoate?
The InChIKey is UCCJXGHRSXXBRC-UHFFFAOYSA-J. The full InChI is InChI=1S/4C10H8N2.10C7H6O2.2Co/c4*1-5-11-6-2-9(1)10-3-7-12-8-4-10;10*8-7(9)6-4-2-1-3-5-6;;/h4*1-8H;10*1-5H,(H,8,9);;/q;;;;;;;;;;;;;;2*+2/p-4.
What are the key properties of benzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);tetrabenzoate?
benzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);tetrabenzoate has a molecular weight of 1959.82 g/mol, XLogP of 17.08, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis(cobalt(2+));tetrakis(4-pyridin-4-ylpyridine);tetrabenzoate is sourced from PubChem (CID 139086413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).