2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate

C21H18N3O7V-5 — CID 139072259

IUPAC2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate
SMILESCc1ccc2ccc3ccc(C)[nH+]c3c2n1.O.O=C([O-])c1cccc(C(=O)[O-])n1.[O-2].[O-2].[V]
InChIInChI=1S/C14H12N2.C7H5NO4.H2O.2O.V/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h3-8H,1-2H3;1-3H,(H,9,10)(H,11,12);1H2;;;/q;;;2*-2;/p-1
InChIKeySRZJBWYCFXLPSM-UHFFFAOYSA-M
MW475.33 g/mol
LogP-0.44
Rot. Bonds2

About 2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate

2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate (PubChem CID 139072259) has the molecular formula C21H18N3O7V-5 and a molecular weight of 475.33 g/mol. Its IUPAC name is 2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate.

Molecular Properties

Compound Name2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate
PubChem CID139072259
Molecular FormulaC21H18N3O7V-5
Molecular Weight475.33 g/mol
Exact Mass475.06
IUPAC Name2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate
SMILESCc1ccc2ccc3ccc(C)[nH+]c3c2n1.O.O=C([O-])c1cccc(C(=O)[O-])n1.[O-2].[O-2].[V]
InChIInChI=1S/C14H12N2.C7H5NO4.H2O.2O.V/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h3-8H,1-2H3;1-3H,(H,9,10)(H,11,12);1H2;;;/q;;;2*-2;/p-1
InChIKeySRZJBWYCFXLPSM-UHFFFAOYSA-M
XLogP-0.44
TPSA208.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 5-0.44
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

2,7-Diethoxycarbonyl-1h,8h-pyrrolo[3,2-g]indole
CID 13401564
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^,N.N')(dipicolinato-kappa^3^O^2^,N,O^6^)copper(II) trihydrate
CID 139059698
2,9-Dimethyl-1,10-phenanthrolinium bis(pyridine-2,6-dicarboxylato-kappa^3^O,N,O')ferrate(III) dihydrate
CID 139072170
Bis(benzoato-kappa^2^O,O')(2,9-dimethyl-1,10-phenanthroline-kappa^2^N,N')cobalt(II)
CID 139074357
Acridinium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)zincate(II) pentahydrate
CID 139076248
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
CID 139079946
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)manganate(II) trihydrate
CID 139082118
(Acridine-kappaN)(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)palladium(II)
CID 139083449
9-Aminoacridinium bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)ferrate(III) tetrahydrate
CID 139083723
Bis(ethanamidinium) (1,10-phenanthroline-2,9-dicarboxylato)manganate(II) heptahydrate
CID 139085032
Bis(1,10-phenanthroline-2,9-dicarboxylate);thorium(4+);trihydrate
CID 139127545
Cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate
CID 139131133

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate?
The IUPAC name of 2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate (CID 139072259) is 2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate.
What is the SMILES notation for 2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate?
The canonical SMILES for 2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate is Cc1ccc2ccc3ccc(C)[nH+]c3c2n1.O.O=C([O-])c1cccc(C(=O)[O-])n1.[O-2].[O-2].[V].
What is the InChIKey of 2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate?
The InChIKey is SRZJBWYCFXLPSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N2.C7H5NO4.H2O.2O.V/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h3-8H,1-2H3;1-3H,(H,9,10)(H,11,12);1H2;;;/q;;;2*-2;/p-1.
What are the key properties of 2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate?
2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate has a molecular weight of 475.33 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-1,10-phenanthrolin-10-ium;bis(oxygen(2-));pyridine-2,6-dicarboxylate;vanadium;hydrate is sourced from PubChem (CID 139072259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).