benzene;cyclopenta-1,3-diene;dichlorozirconium

C17H15Cl2Zr-3 — CID 174406118

IUPACbenzene;cyclopenta-1,3-diene;dichlorozirconium
SMILESCl[Zr]Cl.[c-]1ccccc1.[c-]1ccccc1.c1cc[cH-]c1
InChIInChI=1S/2C6H5.C5H5.2ClH.Zr/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;/h2*1-5H;1-5H;2*1H;/q3*-1;;;+2/p-2
InChIKeyHPNAUGJTDFGSDM-UHFFFAOYSA-L
MW381.44 g/mol
LogP5.76
Rot. Bonds

About benzene;cyclopenta-1,3-diene;dichlorozirconium

benzene;cyclopenta-1,3-diene;dichlorozirconium (PubChem CID 174406118) has the molecular formula C17H15Cl2Zr-3 and a molecular weight of 381.44 g/mol. Its IUPAC name is benzene;cyclopenta-1,3-diene;dichlorozirconium.

Molecular Properties

Compound Namebenzene;cyclopenta-1,3-diene;dichlorozirconium
PubChem CID174406118
Molecular FormulaC17H15Cl2Zr-3
Molecular Weight381.44 g/mol
Exact Mass378.96
IUPAC Namebenzene;cyclopenta-1,3-diene;dichlorozirconium
SMILESCl[Zr]Cl.[c-]1ccccc1.[c-]1ccccc1.c1cc[cH-]c1
InChIInChI=1S/2C6H5.C5H5.2ClH.Zr/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;/h2*1-5H;1-5H;2*1H;/q3*-1;;;+2/p-2
InChIKeyHPNAUGJTDFGSDM-UHFFFAOYSA-L
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene;cyclopenta-1,3-diene;dichlorozirconium?
The IUPAC name of benzene;cyclopenta-1,3-diene;dichlorozirconium (CID 174406118) is benzene;cyclopenta-1,3-diene;dichlorozirconium.
What is the SMILES notation for benzene;cyclopenta-1,3-diene;dichlorozirconium?
The canonical SMILES for benzene;cyclopenta-1,3-diene;dichlorozirconium is Cl[Zr]Cl.[c-]1ccccc1.[c-]1ccccc1.c1cc[cH-]c1.
What is the InChIKey of benzene;cyclopenta-1,3-diene;dichlorozirconium?
The InChIKey is HPNAUGJTDFGSDM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H5.C5H5.2ClH.Zr/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;/h2*1-5H;1-5H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of benzene;cyclopenta-1,3-diene;dichlorozirconium?
benzene;cyclopenta-1,3-diene;dichlorozirconium has a molecular weight of 381.44 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclopenta-1,3-diene;dichlorozirconium is sourced from PubChem (CID 174406118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).