dichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate

C21H24Cl3N2O8V-3 — CID 139069153

IUPACdichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].ClCCl.[O-][Cl+3]([O-])([O-])[O-].[V].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.2C5H8O2.CH2Cl2.ClHO4.V/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(6)3-5(2)7;2-1-3;2-1(3,4)5;/h1-8H;2*3,6H,1-2H3;1H2;(H,2,3,4,5);/p-3/b;2*4-3-;;;
InChIKeyFSHLDYMIOAMPFP-KVCAVVCPSA-K
MW589.73 g/mol
LogP-1.51
Rot. Bonds3

About dichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate

dichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate (PubChem CID 139069153) has the molecular formula C21H24Cl3N2O8V-3 and a molecular weight of 589.73 g/mol. Its IUPAC name is dichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate.

Molecular Properties

Compound Namedichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate
PubChem CID139069153
Molecular FormulaC21H24Cl3N2O8V-3
Molecular Weight589.73 g/mol
Exact Mass588.01
IUPAC Namedichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].ClCCl.[O-][Cl+3]([O-])([O-])[O-].[V].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.2C5H8O2.CH2Cl2.ClHO4.V/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(6)3-5(2)7;2-1-3;2-1(3,4)5;/h1-8H;2*3,6H,1-2H3;1H2;(H,2,3,4,5);/p-3/b;2*4-3-;;;
InChIKeyFSHLDYMIOAMPFP-KVCAVVCPSA-K
XLogP-1.51
TPSA198.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.73
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate?
The IUPAC name of dichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate (CID 139069153) is dichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate.
What is the SMILES notation for dichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate?
The canonical SMILES for dichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].ClCCl.[O-][Cl+3]([O-])([O-])[O-].[V].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of dichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate?
The InChIKey is FSHLDYMIOAMPFP-KVCAVVCPSA-K. The full InChI is InChI=1S/C10H8N2.2C5H8O2.CH2Cl2.ClHO4.V/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(6)3-5(2)7;2-1-3;2-1(3,4)5;/h1-8H;2*3,6H,1-2H3;1H2;(H,2,3,4,5);/p-3/b;2*4-3-;;;.
What are the key properties of dichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate?
dichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate has a molecular weight of 589.73 g/mol, XLogP of -1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;bis((Z)-4-oxopent-2-en-2-olate);2-pyridin-2-ylpyridine;vanadium;perchlorate is sourced from PubChem (CID 139069153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).