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

C28H22CoN2O4 — CID 139074357

IUPACcobalt(2+);2,9-dimethyl-1,10-phenanthroline;dibenzoate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Co+2]
InChIInChI=1S/C14H12N2.2C7H6O2.Co/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*8-7(9)6-4-2-1-3-5-6;/h3-8H,1-2H3;2*1-5H,(H,8,9);/q;;;+2/p-2
InChIKeyVXIYPCJPTUKGLF-UHFFFAOYSA-L
MW509.43 g/mol
LogP3.50
Rot. Bonds2

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

cobalt(2+);2,9-dimethyl-1,10-phenanthroline;dibenzoate (PubChem CID 139074357) has the molecular formula C28H22CoN2O4 and a molecular weight of 509.43 g/mol. Its IUPAC name is cobalt(2+);2,9-dimethyl-1,10-phenanthroline;dibenzoate.

Molecular Properties

Compound Namecobalt(2+);2,9-dimethyl-1,10-phenanthroline;dibenzoate
PubChem CID139074357
Molecular FormulaC28H22CoN2O4
Molecular Weight509.43 g/mol
Exact Mass509.09
IUPAC Namecobalt(2+);2,9-dimethyl-1,10-phenanthroline;dibenzoate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Co+2]
InChIInChI=1S/C14H12N2.2C7H6O2.Co/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*8-7(9)6-4-2-1-3-5-6;/h3-8H,1-2H3;2*1-5H,(H,8,9);/q;;;+2/p-2
InChIKeyVXIYPCJPTUKGLF-UHFFFAOYSA-L
XLogP3.50
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,10-phenanthroline-2,9-dicarboxylic Acid
CID 7567134
Phenazostatin C
CID 10413714
6-acetyl-4-[(1R)-1-(6-carboxyphenazin-1-yl)ethyl]phenazine-1-carboxylic acid
CID 168279925
Phenazostatin B
CID 9984473
methyl 6-[(2R,3R)-3-(6-methoxycarbonylphenazin-1-yl)butan-2-yl]phenazine-1-carboxylate
CID 162874011
methyl 4-[(1S)-1-(6-methoxycarbonylphenazin-1-yl)ethyl]phenazine-1-carboxylate
CID 162953516
1,10-Phenanthroline-2,9-dicarboxylic acid, dimethyl ester
CID 10957422
Dibutyl 1,10-phenanthroline-2,9-dicarboxylate
CID 15892763
4,7-Diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid
CID 14957875
dimethyl rel-6,6'-((2S,3S)-butane-2,3-diyl)bis(phenazine-1-carboxylate)
CID 21578721
Methyl 4-(3-phenylquinoxalin-2-yl)benzoate
CID 51040456
Bis(4 carboxyphenyl)quinoxaline
CID 67696592

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);2,9-dimethyl-1,10-phenanthroline;dibenzoate?
The IUPAC name of cobalt(2+);2,9-dimethyl-1,10-phenanthroline;dibenzoate (CID 139074357) is cobalt(2+);2,9-dimethyl-1,10-phenanthroline;dibenzoate.
What is the SMILES notation for cobalt(2+);2,9-dimethyl-1,10-phenanthroline;dibenzoate?
The canonical SMILES for cobalt(2+);2,9-dimethyl-1,10-phenanthroline;dibenzoate is Cc1ccc2ccc3ccc(C)nc3c2n1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Co+2].
What is the InChIKey of cobalt(2+);2,9-dimethyl-1,10-phenanthroline;dibenzoate?
The InChIKey is VXIYPCJPTUKGLF-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H12N2.2C7H6O2.Co/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*8-7(9)6-4-2-1-3-5-6;/h3-8H,1-2H3;2*1-5H,(H,8,9);/q;;;+2/p-2.
What are the key properties of cobalt(2+);2,9-dimethyl-1,10-phenanthroline;dibenzoate?
cobalt(2+);2,9-dimethyl-1,10-phenanthroline;dibenzoate has a molecular weight of 509.43 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);2,9-dimethyl-1,10-phenanthroline;dibenzoate is sourced from PubChem (CID 139074357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).