bis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride

C26H48Cl2N2Si2Zr — CID 87831894

IUPACbis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride
SMILESCC(C)N(C(C)C)[Si](C)(C)C1=[C-]CC=C1.CC(C)N(C(C)C)[Si](C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C13H24NSi.2ClH.Zr/c2*1-11(2)14(12(3)4)15(5,6)13-9-7-8-10-13;;;/h2*7,9,11-12H,8H2,1-6H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyWCWXNMHEYQAGHR-UHFFFAOYSA-L
MW606.99 g/mol
LogP1.08
Rot. Bonds8

About bis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride

bis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride (PubChem CID 87831894) has the molecular formula C26H48Cl2N2Si2Zr and a molecular weight of 606.99 g/mol. Its IUPAC name is bis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride
PubChem CID87831894
Molecular FormulaC26H48Cl2N2Si2Zr
Molecular Weight606.99 g/mol
Exact Mass604.18
IUPAC Namebis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride
SMILESCC(C)N(C(C)C)[Si](C)(C)C1=[C-]CC=C1.CC(C)N(C(C)C)[Si](C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C13H24NSi.2ClH.Zr/c2*1-11(2)14(12(3)4)15(5,6)13-9-7-8-10-13;;;/h2*7,9,11-12H,8H2,1-6H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyWCWXNMHEYQAGHR-UHFFFAOYSA-L
XLogP1.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.99
LogP ≤ 51.08
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 bis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride?
The IUPAC name of bis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride (CID 87831894) is bis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride.
What is the SMILES notation for bis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride?
The canonical SMILES for bis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride is CC(C)N(C(C)C)[Si](C)(C)C1=[C-]CC=C1.CC(C)N(C(C)C)[Si](C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride?
The InChIKey is WCWXNMHEYQAGHR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H24NSi.2ClH.Zr/c2*1-11(2)14(12(3)4)15(5,6)13-9-7-8-10-13;;;/h2*7,9,11-12H,8H2,1-6H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride?
bis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride has a molecular weight of 606.99 g/mol, XLogP of 1.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[cyclopenta-1,4-dien-1-yl(dimethyl)silyl]-N-propan-2-ylpropan-2-amine);zirconium(4+);dichloride is sourced from PubChem (CID 87831894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).