3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium)

C14H17N2Sc9-3 — CID 59096492

IUPAC3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium)
SMILESC1=CCN=C1.[CH2-]C(C)=CC([CH2-])=C1C=C[N-]C1.[Sc].[Sc].[Sc].[Sc].[Sc].[Sc].[Sc].[Sc].[Sc]
InChIInChI=1S/C10H12N.C4H5N.9Sc/c1-8(2)6-9(3)10-4-5-11-7-10;1-2-4-5-3-1;;;;;;;;;/h4-6H,1,3,7H2,2H3;1-3H,4H2;;;;;;;;;/q-3;;;;;;;;;;
InChIKeySWCQMNWGYZTACH-UHFFFAOYSA-N
MW617.91 g/mol
LogP3.40
Rot. Bonds1

About 3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium)

3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium) (PubChem CID 59096492) has the molecular formula C14H17N2Sc9-3 and a molecular weight of 617.91 g/mol. Its IUPAC name is 3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium).

Molecular Properties

Compound Name3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium)
PubChem CID59096492
Molecular FormulaC14H17N2Sc9-3
Molecular Weight617.91 g/mol
Exact Mass617.74
IUPAC Name3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium)
SMILESC1=CCN=C1.[CH2-]C(C)=CC([CH2-])=C1C=C[N-]C1.[Sc].[Sc].[Sc].[Sc].[Sc].[Sc].[Sc].[Sc].[Sc]
InChIInChI=1S/C10H12N.C4H5N.9Sc/c1-8(2)6-9(3)10-4-5-11-7-10;1-2-4-5-3-1;;;;;;;;;/h4-6H,1,3,7H2,2H3;1-3H,4H2;;;;;;;;;/q-3;;;;;;;;;;
InChIKeySWCQMNWGYZTACH-UHFFFAOYSA-N
XLogP3.40
TPSA26.46 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.91
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium)?
The IUPAC name of 3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium) (CID 59096492) is 3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium).
What is the SMILES notation for 3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium)?
The canonical SMILES for 3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium) is C1=CCN=C1.[CH2-]C(C)=CC([CH2-])=C1C=C[N-]C1.[Sc].[Sc].[Sc].[Sc].[Sc].[Sc].[Sc].[Sc].[Sc].
What is the InChIKey of 3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium)?
The InChIKey is SWCQMNWGYZTACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N.C4H5N.9Sc/c1-8(2)6-9(3)10-4-5-11-7-10;1-2-4-5-3-1;;;;;;;;;/h4-6H,1,3,7H2,2H3;1-3H,4H2;;;;;;;;;/q-3;;;;;;;;;;.
What are the key properties of 3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium)?
3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium) has a molecular weight of 617.91 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium) is sourced from PubChem (CID 59096492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).