carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine

C21H17F3MnN5O5- — CID 162409668

IUPACcarbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine
SMILESCCOC(=O)c1n[n-]nc1C(F)(F)F.Cc1ccnc(-c2cc(C)ccn2)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn]
InChIInChI=1S/C12H12N2.C6H6F3N3O2.3CO.Mn/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;1-2-14-5(13)3-4(6(7,8)9)11-12-10-3;3*1-2;/h3-8H,1-2H3;2H2,1H3,(H,10,11,12,13);;;;/p-1
InChIKeyIANXSCNIHPOPPJ-UHFFFAOYSA-M
MW531.33 g/mol
LogP3.27
Rot. Bonds3

About carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine

carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine (PubChem CID 162409668) has the molecular formula C21H17F3MnN5O5- and a molecular weight of 531.33 g/mol. Its IUPAC name is carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine.

Molecular Properties

Compound Namecarbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine
PubChem CID162409668
Molecular FormulaC21H17F3MnN5O5-
Molecular Weight531.33 g/mol
Exact Mass531.06
IUPAC Namecarbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine
SMILESCCOC(=O)c1n[n-]nc1C(F)(F)F.Cc1ccnc(-c2cc(C)ccn2)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn]
InChIInChI=1S/C12H12N2.C6H6F3N3O2.3CO.Mn/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;1-2-14-5(13)3-4(6(7,8)9)11-12-10-3;3*1-2;/h3-8H,1-2H3;2H2,1H3,(H,10,11,12,13);;;;/p-1
InChIKeyIANXSCNIHPOPPJ-UHFFFAOYSA-M
XLogP3.27
TPSA151.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine?
The IUPAC name of carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine (CID 162409668) is carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine.
What is the SMILES notation for carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine?
The canonical SMILES for carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine is CCOC(=O)c1n[n-]nc1C(F)(F)F.Cc1ccnc(-c2cc(C)ccn2)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].
What is the InChIKey of carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine?
The InChIKey is IANXSCNIHPOPPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2.C6H6F3N3O2.3CO.Mn/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;1-2-14-5(13)3-4(6(7,8)9)11-12-10-3;3*1-2;/h3-8H,1-2H3;2H2,1H3,(H,10,11,12,13);;;;/p-1.
What are the key properties of carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine?
carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine has a molecular weight of 531.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine is sourced from PubChem (CID 162409668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).