2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride

C18H26Cl2OSiZr — CID 87936198

IUPAC2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride
SMILESCCC(O[Si](C)(C)C)C(C)(C1=[C-]CC=C1)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C18H26OSi.2ClH.Zr/c1-6-17(19-20(3,4)5)18(2,15-11-7-8-12-15)16-13-9-10-14-16;;;/h7,9,11,13,17H,6,8,10H2,1-5H3;2*1H;/q-2;;;+4/p-2
InChIKeyGYPZDYIRIXZWQH-UHFFFAOYSA-L
MW448.62 g/mol
LogP-0.99
Rot. Bonds6

About 2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride

2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride (PubChem CID 87936198) has the molecular formula C18H26Cl2OSiZr and a molecular weight of 448.62 g/mol. Its IUPAC name is 2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride.

Molecular Properties

Compound Name2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride
PubChem CID87936198
Molecular FormulaC18H26Cl2OSiZr
Molecular Weight448.62 g/mol
Exact Mass446.02
IUPAC Name2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride
SMILESCCC(O[Si](C)(C)C)C(C)(C1=[C-]CC=C1)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C18H26OSi.2ClH.Zr/c1-6-17(19-20(3,4)5)18(2,15-11-7-8-12-15)16-13-9-10-14-16;;;/h7,9,11,13,17H,6,8,10H2,1-5H3;2*1H;/q-2;;;+4/p-2
InChIKeyGYPZDYIRIXZWQH-UHFFFAOYSA-L
XLogP-0.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride?
The IUPAC name of 2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride (CID 87936198) is 2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride.
What is the SMILES notation for 2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride?
The canonical SMILES for 2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride is CCC(O[Si](C)(C)C)C(C)(C1=[C-]CC=C1)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride?
The InChIKey is GYPZDYIRIXZWQH-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H26OSi.2ClH.Zr/c1-6-17(19-20(3,4)5)18(2,15-11-7-8-12-15)16-13-9-10-14-16;;;/h7,9,11,13,17H,6,8,10H2,1-5H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of 2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride?
2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride has a molecular weight of 448.62 g/mol, XLogP of -0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(cyclopenta-1,4-dien-1-yl)pentan-3-yloxy-trimethylsilane;zirconium(4+);dichloride is sourced from PubChem (CID 87936198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).