tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride

C40H60Cl2Zr2-2 — CID 22311232

IUPACtetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
SMILESCCCCCC1=[C-]CC=C1.CCCCCC1=[C-]CC=C1.CCCCCC1=[C-]CC=C1.CCCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/4C10H15.2ClH.2Zr/c4*1-2-3-4-7-10-8-5-6-9-10;;;;/h4*5,8H,2-4,6-7H2,1H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeySLDXNUOPUPYMAJ-UHFFFAOYSA-L
MW794.27 g/mol
LogP7.03
Rot. Bonds16

About tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride

tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride (PubChem CID 22311232) has the molecular formula C40H60Cl2Zr2-2 and a molecular weight of 794.27 g/mol. Its IUPAC name is tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride.

Molecular Properties

Compound Nametetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
PubChem CID22311232
Molecular FormulaC40H60Cl2Zr2-2
Molecular Weight794.27 g/mol
Exact Mass790.22
IUPAC Nametetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
SMILESCCCCCC1=[C-]CC=C1.CCCCCC1=[C-]CC=C1.CCCCCC1=[C-]CC=C1.CCCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/4C10H15.2ClH.2Zr/c4*1-2-3-4-7-10-8-5-6-9-10;;;;/h4*5,8H,2-4,6-7H2,1H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeySLDXNUOPUPYMAJ-UHFFFAOYSA-L
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.27
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hafnium(4+);bis(2-pentylcyclopenta-1,3-diene);dichloride
CID 22325444
bis(2-hexylcyclopenta-1,3-diene);zirconium(4+);dichloride
CID 87133265
manganese;2-pentylcyclopenta-1,3-diene
CID 174921079
sodium 2-pentylcyclopenta-1,3-diene
CID 173389427
bis(2-heptylcyclopenta-1,3-diene);iron(2+)
CID 20531351
bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride
CID 53471296
2-butylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 87550907
2-butylcyclopenta-1,3-diene;hafnium;dibromide
CID 174700616
bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)
CID 22023571
bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride
CID 22323867
tris(2-propylcyclopenta-1,3-diene);tris(zirconium(2+));trichloride
CID 22617465
CID 172996603
CID 172996603

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?
The IUPAC name of tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride (CID 22311232) is tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride.
What is the SMILES notation for tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?
The canonical SMILES for tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride is CCCCCC1=[C-]CC=C1.CCCCCC1=[C-]CC=C1.CCCCCC1=[C-]CC=C1.CCCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2].[Zr+2].
What is the InChIKey of tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?
The InChIKey is SLDXNUOPUPYMAJ-UHFFFAOYSA-L. The full InChI is InChI=1S/4C10H15.2ClH.2Zr/c4*1-2-3-4-7-10-8-5-6-9-10;;;;/h4*5,8H,2-4,6-7H2,1H3;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?
tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride has a molecular weight of 794.27 g/mol, XLogP of 7.03, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride is sourced from PubChem (CID 22311232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).