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

C15H18Cl2Zr — CID 87079727

IUPAC1-chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium
SMILESCC1=C(Cl)CC(CC2=C(C)C(C)=C(Cl)C2)=C1C.[Zr]
InChIInChI=1S/C15H18Cl2.Zr/c1-8-10(3)14(16)6-12(8)5-13-7-15(17)11(4)9(13)2;/h5-7H2,1-4H3;
InChIKeyVJLSWTMTZWGHIT-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.84
Rot. Bonds2

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

1-chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium (PubChem CID 87079727) has the molecular formula C15H18Cl2Zr and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium.

Molecular Properties

Compound Name1-chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium
PubChem CID87079727
Molecular FormulaC15H18Cl2Zr
Molecular Weight360.44 g/mol
Exact Mass357.98
IUPAC Name1-chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium
SMILESCC1=C(Cl)CC(CC2=C(C)C(C)=C(Cl)C2)=C1C.[Zr]
InChIInChI=1S/C15H18Cl2.Zr/c1-8-10(3)14(16)6-12(8)5-13-7-15(17)11(4)9(13)2;/h5-7H2,1-4H3;
InChIKeyVJLSWTMTZWGHIT-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-Dibutyl-2-methylcyclopenta-1,3-diene;zirconium(3+);dichloride
CID 18431331
1-Chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium
CID 87079227
1-Chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium
CID 87079444
1-Chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;hafnium
CID 87079707
Bis(1,2-dimethyl-4-propylcyclopenta-1,3-diene);zirconium(4+);dichloride
CID 87375620
1-Chloro-3-[2-(4-chloro-2,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-2,4-dimethylcyclopenta-1,3-diene;zirconium
CID 87557485
1-Chloro-2-[2-(2-chloro-4,5-dimethylcyclopenta-1,4-dien-1-yl)ethyl]-3,4-dimethylcyclopenta-1,3-diene;titanium
CID 87608496
1-Chloro-4-[2-(4-chloro-2-ethyl-3-methylcyclopenta-1,3-dien-1-yl)ethyl]-3-ethyl-2-methylcyclopenta-1,3-diene;titanium
CID 87865727
1-Chloro-4-[2-(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)ethyl]-2,3-dimethylcyclopenta-1,3-diene;titanium
CID 87867204
1-Chloro-4-[2-(4-chloro-3-ethyl-2-methylcyclopenta-1,3-dien-1-yl)ethyl]-2-ethyl-3-methylcyclopenta-1,3-diene;titanium
CID 87981777
1-Chloro-5-[(2-chloro-1,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)methyl]-2,3,4,5-tetramethylcyclopenta-1,3-diene;zirconium
CID 88266374
1-Chloro-2-[2-(2-chloro-5-methylcyclopenta-1,4-dien-1-yl)ethyl]-3-methylcyclopenta-1,3-diene;zirconium
CID 88340892

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium?
The IUPAC name of 1-chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium (CID 87079727) is 1-chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium.
What is the SMILES notation for 1-chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium?
The canonical SMILES for 1-chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium is CC1=C(Cl)CC(CC2=C(C)C(C)=C(Cl)C2)=C1C.[Zr].
What is the InChIKey of 1-chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium?
The InChIKey is VJLSWTMTZWGHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2.Zr/c1-8-10(3)14(16)6-12(8)5-13-7-15(17)11(4)9(13)2;/h5-7H2,1-4H3;.
What are the key properties of 1-chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium?
1-chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium has a molecular weight of 360.44 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(4-chloro-2,3-dimethylcyclopenta-1,3-dien-1-yl)methyl]-2,3-dimethylcyclopenta-1,3-diene;zirconium is sourced from PubChem (CID 87079727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).