penta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide

C13H19NRu — CID 87322672

IUPACpenta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide
SMILESCC1=[C-]C(C)(C)N=C1C.[H]/[C-]=C\C=CC.[Ru+2]
InChIInChI=1S/C8H12N.C5H7.Ru/c1-6-5-8(3,4)9-7(6)2;1-3-5-4-2;/h1-4H3;1,3-5H,2H3;/q2*-1;+2
InChIKeyCIBFQAYNLCRXGK-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.54
Rot. Bonds1

About penta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide

penta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide (PubChem CID 87322672) has the molecular formula C13H19NRu and a molecular weight of 290.37 g/mol. Its IUPAC name is penta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide.

Molecular Properties

Compound Namepenta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide
PubChem CID87322672
Molecular FormulaC13H19NRu
Molecular Weight290.37 g/mol
Exact Mass291.06
IUPAC Namepenta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide
SMILESCC1=[C-]C(C)(C)N=C1C.[H]/[C-]=C\C=CC.[Ru+2]
InChIInChI=1S/C8H12N.C5H7.Ru/c1-6-5-8(3,4)9-7(6)2;1-3-5-4-2;/h1-4H3;1,3-5H,2H3;/q2*-1;+2
InChIKeyCIBFQAYNLCRXGK-UHFFFAOYSA-N
XLogP3.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of penta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide?
The IUPAC name of penta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide (CID 87322672) is penta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide.
What is the SMILES notation for penta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide?
The canonical SMILES for penta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide is CC1=[C-]C(C)(C)N=C1C.[H]/[C-]=C\C=CC.[Ru+2].
What is the InChIKey of penta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide?
The InChIKey is CIBFQAYNLCRXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N.C5H7.Ru/c1-6-5-8(3,4)9-7(6)2;1-3-5-4-2;/h1-4H3;1,3-5H,2H3;/q2*-1;+2.
What are the key properties of penta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide?
penta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide has a molecular weight of 290.37 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,3-diene;ruthenium(2+);2,2,4,5-tetramethyl-3H-pyrrol-3-ide is sourced from PubChem (CID 87322672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).