tetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-)

C48H54N12OZn4 — CID 139180871

IUPACtetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-)
SMILES[O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1
InChIInChI=1S/6C8H9N2.O.4Zn/c6*1-3-7(9-5-1)8-4-2-6-10-8;;;;;/h6*1,3,5H,2,4,6H2;;;;;/q6*-1;-2;4*+2
InChIKeyAVIXLVGLEHWRDF-UHFFFAOYSA-N
MW1076.60 g/mol
LogP7.23
Rot. Bonds6

About tetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-)

tetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-) (PubChem CID 139180871) has the molecular formula C48H54N12OZn4 and a molecular weight of 1076.60 g/mol. Its IUPAC name is tetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-).

Molecular Properties

Compound Nametetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-)
PubChem CID139180871
Molecular FormulaC48H54N12OZn4
Molecular Weight1076.60 g/mol
Exact Mass1070.17
IUPAC Nametetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-)
SMILES[O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1
InChIInChI=1S/6C8H9N2.O.4Zn/c6*1-3-7(9-5-1)8-4-2-6-10-8;;;;;/h6*1,3,5H,2,4,6H2;;;;;/q6*-1;-2;4*+2
InChIKeyAVIXLVGLEHWRDF-UHFFFAOYSA-N
XLogP7.23
TPSA187.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.60
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-)?
The IUPAC name of tetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-) (CID 139180871) is tetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-).
What is the SMILES notation for tetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-)?
The canonical SMILES for tetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-) is [O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1.c1c[n-]c(C2=NCCC2)c1.
What is the InChIKey of tetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-)?
The InChIKey is AVIXLVGLEHWRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/6C8H9N2.O.4Zn/c6*1-3-7(9-5-1)8-4-2-6-10-8;;;;;/h6*1,3,5H,2,4,6H2;;;;;/q6*-1;-2;4*+2.
What are the key properties of tetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-)?
tetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-) has a molecular weight of 1076.60 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetrazinc;hexakis(2-(3,4-dihydro-2H-pyrrol-5-yl)pyrrol-1-ide);oxygen(2-) is sourced from PubChem (CID 139180871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).