1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium

C16H20Cl2Zr — CID 87557485

IUPAC1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium
SMILESCC1=C(CCC2=C(C)CC(Cl)=C2C)C(C)=C(Cl)C1.[Zr]
InChIInChI=1S/C16H20Cl2.Zr/c1-9-7-15(17)11(3)13(9)5-6-14-10(2)8-16(18)12(14)4;/h5-8H2,1-4H3;
InChIKeySLFSSCMCUADGBQ-UHFFFAOYSA-N
MW374.47 g/mol
LogP6.23
Rot. Bonds3

About 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium

1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium (PubChem CID 87557485) has the molecular formula C16H20Cl2Zr and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium.

Molecular Properties

Compound Name1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium
PubChem CID87557485
Molecular FormulaC16H20Cl2Zr
Molecular Weight374.47 g/mol
Exact Mass372.00
IUPAC Name1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium
SMILESCC1=C(CCC2=C(C)CC(Cl)=C2C)C(C)=C(Cl)C1.[Zr]
InChIInChI=1S/C16H20Cl2.Zr/c1-9-7-15(17)11(3)13(9)5-6-14-10(2)8-16(18)12(14)4;/h5-8H2,1-4H3;
InChIKeySLFSSCMCUADGBQ-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium?
The IUPAC name of 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium (CID 87557485) is 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium.
What is the SMILES notation for 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium?
The canonical SMILES for 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium is CC1=C(CCC2=C(C)CC(Cl)=C2C)C(C)=C(Cl)C1.[Zr].
What is the InChIKey of 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium?
The InChIKey is SLFSSCMCUADGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2.Zr/c1-9-7-15(17)11(3)13(9)5-6-14-10(2)8-16(18)12(14)4;/h5-8H2,1-4H3;.
What are the key properties of 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium?
1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium has a molecular weight of 374.47 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium is sourced from PubChem (CID 87557485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).