tetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride

C44H72Cl2Zr2-2 — CID 22617565

IUPACtetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride
SMILESCCCC1=CCC(CCC)=C1.CCCC1=CCC(CCC)=C1.CCCC1=CCC(CCC)=C1.CCCC1=CCC(CCC)=C1.[Cl-].[Cl-].[Zr].[Zr]
InChIInChI=1S/4C11H18.2ClH.2Zr/c4*1-3-5-10-7-8-11(9-10)6-4-2;;;;/h4*7,9H,3-6,8H2,1-2H3;2*1H;;/p-2
InChIKeyXZGUPQOBZILDDQ-UHFFFAOYSA-L
MW854.41 g/mol
LogP9.38
Rot. Bonds16

About tetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride

tetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride (PubChem CID 22617565) has the molecular formula C44H72Cl2Zr2-2 and a molecular weight of 854.41 g/mol. Its IUPAC name is tetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride.

Molecular Properties

Compound Nametetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride
PubChem CID22617565
Molecular FormulaC44H72Cl2Zr2-2
Molecular Weight854.41 g/mol
Exact Mass850.31
IUPAC Nametetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride
SMILESCCCC1=CCC(CCC)=C1.CCCC1=CCC(CCC)=C1.CCCC1=CCC(CCC)=C1.CCCC1=CCC(CCC)=C1.[Cl-].[Cl-].[Zr].[Zr]
InChIInChI=1S/4C11H18.2ClH.2Zr/c4*1-3-5-10-7-8-11(9-10)6-4-2;;;;/h4*7,9H,3-6,8H2,1-2H3;2*1H;;/p-2
InChIKeyXZGUPQOBZILDDQ-UHFFFAOYSA-L
XLogP9.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.41
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of tetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride?
The IUPAC name of tetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride (CID 22617565) is tetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride.
What is the SMILES notation for tetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride?
The canonical SMILES for tetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride is CCCC1=CCC(CCC)=C1.CCCC1=CCC(CCC)=C1.CCCC1=CCC(CCC)=C1.CCCC1=CCC(CCC)=C1.[Cl-].[Cl-].[Zr].[Zr].
What is the InChIKey of tetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride?
The InChIKey is XZGUPQOBZILDDQ-UHFFFAOYSA-L. The full InChI is InChI=1S/4C11H18.2ClH.2Zr/c4*1-3-5-10-7-8-11(9-10)6-4-2;;;;/h4*7,9H,3-6,8H2,1-2H3;2*1H;;/p-2.
What are the key properties of tetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride?
tetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride has a molecular weight of 854.41 g/mol, XLogP of 9.38, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1,3-dipropylcyclopenta-1,3-diene);zirconium;dichloride is sourced from PubChem (CID 22617565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).