cyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium

C26H50N3Zr- — CID 173317628

IUPACcyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium
SMILESC=CCN(CC)CC.C=CCN(CC)CC.C=CCN(CC)CC.[C-]1=CC=CC1.[Zr]
InChIInChI=1S/3C7H15N.C5H5.Zr/c3*1-4-7-8(5-2)6-3;1-2-4-5-3-1;/h3*4H,1,5-7H2,2-3H3;1-3H,4H2;/q;;;-1;
InChIKeyKQPMBKGFYPYJSO-UHFFFAOYSA-N
MW495.93 g/mol
LogP5.85
Rot. Bonds12

About cyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium

cyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium (PubChem CID 173317628) has the molecular formula C26H50N3Zr- and a molecular weight of 495.93 g/mol. Its IUPAC name is cyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium.

Molecular Properties

Compound Namecyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium
PubChem CID173317628
Molecular FormulaC26H50N3Zr-
Molecular Weight495.93 g/mol
Exact Mass494.31
IUPAC Namecyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium
SMILESC=CCN(CC)CC.C=CCN(CC)CC.C=CCN(CC)CC.[C-]1=CC=CC1.[Zr]
InChIInChI=1S/3C7H15N.C5H5.Zr/c3*1-4-7-8(5-2)6-3;1-2-4-5-3-1;/h3*4H,1,5-7H2,2-3H3;1-3H,4H2;/q;;;-1;
InChIKeyKQPMBKGFYPYJSO-UHFFFAOYSA-N
XLogP5.85
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium?
The IUPAC name of cyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium (CID 173317628) is cyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium.
What is the SMILES notation for cyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium?
The canonical SMILES for cyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium is C=CCN(CC)CC.C=CCN(CC)CC.C=CCN(CC)CC.[C-]1=CC=CC1.[Zr].
What is the InChIKey of cyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium?
The InChIKey is KQPMBKGFYPYJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H15N.C5H5.Zr/c3*1-4-7-8(5-2)6-3;1-2-4-5-3-1;/h3*4H,1,5-7H2,2-3H3;1-3H,4H2;/q;;;-1;.
What are the key properties of cyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium?
cyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium has a molecular weight of 495.93 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;tris(N,N-diethylprop-2-en-1-amine);zirconium is sourced from PubChem (CID 173317628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).