5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride

C21H32Cl2N2SiZr-4 — CID 173317607

IUPAC5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
SMILESCC1=[C-]CC=C1.CCCCC1=CC[C-]=C1c1cncnc1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Zr]
InChIInChI=1S/C13H15N2.C6H7.2CH3.2ClH.H2Si.Zr/c1-2-3-5-11-6-4-7-13(11)12-8-14-10-15-9-12;1-6-4-2-3-5-6;;;;;;/h6,8-10H,2-5H2,1H3;2,4H,3H2,1H3;2*1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyCXDBUCNKQCYLIG-UHFFFAOYSA-N
MW502.72 g/mol
LogP5.70
Rot. Bonds4

About 5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride

5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride (PubChem CID 173317607) has the molecular formula C21H32Cl2N2SiZr-4 and a molecular weight of 502.72 g/mol. Its IUPAC name is 5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
PubChem CID173317607
Molecular FormulaC21H32Cl2N2SiZr-4
Molecular Weight502.72 g/mol
Exact Mass500.08
IUPAC Name5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
SMILESCC1=[C-]CC=C1.CCCCC1=CC[C-]=C1c1cncnc1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Zr]
InChIInChI=1S/C13H15N2.C6H7.2CH3.2ClH.H2Si.Zr/c1-2-3-5-11-6-4-7-13(11)12-8-14-10-15-9-12;1-6-4-2-3-5-6;;;;;;/h6,8-10H,2-5H2,1H3;2,4H,3H2,1H3;2*1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyCXDBUCNKQCYLIG-UHFFFAOYSA-N
XLogP5.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride?
The IUPAC name of 5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride (CID 173317607) is 5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride.
What is the SMILES notation for 5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride?
The canonical SMILES for 5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride is CC1=[C-]CC=C1.CCCCC1=CC[C-]=C1c1cncnc1.Cl.Cl.[CH3-].[CH3-].[SiH2]=[Zr].
What is the InChIKey of 5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride?
The InChIKey is CXDBUCNKQCYLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2.C6H7.2CH3.2ClH.H2Si.Zr/c1-2-3-5-11-6-4-7-13(11)12-8-14-10-15-9-12;1-6-4-2-3-5-6;;;;;;/h6,8-10H,2-5H2,1H3;2,4H,3H2,1H3;2*1H3;2*1H;1H2;/q4*-1;;;;.
What are the key properties of 5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride?
5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride has a molecular weight of 502.72 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-butylcyclopenta-1,4-dien-1-yl)pyrimidine;carbanide;2-methylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride is sourced from PubChem (CID 173317607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).