2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride

C22H22Cl2Zr — CID 161427368

IUPAC2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride
SMILESCCCCc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C13H15.C9H7.2ClH.Zr/c1-2-3-6-11-9-12-7-4-5-8-13(12)10-11;1-2-5-9-7-3-6-8(9)4-1;;;/h4-5,7-10H,2-3,6H2,1H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyQKSYUDNEFVSHQD-UHFFFAOYSA-L
MW448.55 g/mol
LogP0.47
Rot. Bonds3

About 2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride

2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride (PubChem CID 161427368) has the molecular formula C22H22Cl2Zr and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride
PubChem CID161427368
Molecular FormulaC22H22Cl2Zr
Molecular Weight448.55 g/mol
Exact Mass446.01
IUPAC Name2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride
SMILESCCCCc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C13H15.C9H7.2ClH.Zr/c1-2-3-6-11-9-12-7-4-5-8-13(12)10-11;1-2-5-9-7-3-6-8(9)4-1;;;/h4-5,7-10H,2-3,6H2,1H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyQKSYUDNEFVSHQD-UHFFFAOYSA-L
XLogP0.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 50.47
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

bis(2-butyl-1H-inden-1-ide);titanium(4+);dichloride
CID 174396357
bis(2-butyl-1H-inden-1-ide);hafnium(4+);dichloride
CID 21080024
2-ethyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride
CID 18369854
2-butyl-1H-inden-1-ide;chromium
CID 150230338
2-butyl-1H-inden-1-ide;titanium(3+);diiodide
CID 174711476
2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 172730599
CID 173265041
CID 173265041
CID 172856442
CID 172856442
dihexyl(1H-inden-1-id-2-yl)phosphane;hafnium(4+);1H-inden-1-ide;dichloride
CID 21095943
1H-inden-1-ide;zirconium(4+);trichloride
CID 71421360
dichloro(propan-2-ylidene)zirconium;bis(2-hexyl-1H-inden-1-ide)
CID 173282902
hafnium(4+);1H-inden-1-ide;1H-inden-1-id-2-yl(dipropyl)phosphane;dichloride
CID 21096230

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride?
The IUPAC name of 2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride (CID 161427368) is 2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride is CCCCc1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1.
What is the InChIKey of 2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride?
The InChIKey is QKSYUDNEFVSHQD-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H15.C9H7.2ClH.Zr/c1-2-3-6-11-9-12-7-4-5-8-13(12)10-11;1-2-5-9-7-3-6-8(9)4-1;;;/h4-5,7-10H,2-3,6H2,1H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride?
2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride has a molecular weight of 448.55 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 161427368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).