2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate

C28H22CoN2O6 — CID 139074619

IUPAC2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1O.[Co+2]
InChIInChI=1S/C14H12N2.2C7H6O3.Co/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*8-6-4-2-1-3-5(6)7(9)10;/h3-8H,1-2H3;2*1-4,8H,(H,9,10);/q;;;+2/p-2
InChIKeyKZYFINHLEVQFRB-UHFFFAOYSA-L
MW541.43 g/mol
LogP3.61
Rot. Bonds2

About 2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate

2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate (PubChem CID 139074619) has the molecular formula C28H22CoN2O6 and a molecular weight of 541.43 g/mol. Its IUPAC name is 2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate.

Molecular Properties

Compound Name2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate
PubChem CID139074619
Molecular FormulaC28H22CoN2O6
Molecular Weight541.43 g/mol
Exact Mass541.08
IUPAC Name2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1O.[Co+2]
InChIInChI=1S/C14H12N2.2C7H6O3.Co/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*8-6-4-2-1-3-5(6)7(9)10;/h3-8H,1-2H3;2*1-4,8H,(H,9,10);/q;;;+2/p-2
InChIKeyKZYFINHLEVQFRB-UHFFFAOYSA-L
XLogP3.61
TPSA146.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate?
The IUPAC name of 2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate (CID 139074619) is 2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate.
What is the SMILES notation for 2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate?
The canonical SMILES for 2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate is Cc1ccc2ccc3ccc(C)nc3c2n1.O=C(O)c1ccccc1[O-].O=C([O-])c1ccccc1O.[Co+2].
What is the InChIKey of 2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate?
The InChIKey is KZYFINHLEVQFRB-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H12N2.2C7H6O3.Co/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*8-6-4-2-1-3-5(6)7(9)10;/h3-8H,1-2H3;2*1-4,8H,(H,9,10);/q;;;+2/p-2.
What are the key properties of 2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate?
2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate has a molecular weight of 541.43 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;cobalt(2+);2,9-dimethyl-1,10-phenanthroline;2-hydroxybenzoate is sourced from PubChem (CID 139074619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).