2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride

C14H17Cl2Zr — CID 172812508

IUPAC2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCCCc1cc(C)cc2[cH-]c(C)cc12.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C14H17.2ClH.Zr/c1-4-5-12-6-10(2)7-13-8-11(3)9-14(12)13;;;/h6-9H,4-5H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyXHCBTDCNRIQQEE-UHFFFAOYSA-L
MW347.42 g/mol
LogP-1.87
Rot. Bonds2

About 2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride

2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride (PubChem CID 172812508) has the molecular formula C14H17Cl2Zr and a molecular weight of 347.42 g/mol. Its IUPAC name is 2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride
PubChem CID172812508
Molecular FormulaC14H17Cl2Zr
Molecular Weight347.42 g/mol
Exact Mass344.98
IUPAC Name2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCCCc1cc(C)cc2[cH-]c(C)cc12.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C14H17.2ClH.Zr/c1-4-5-12-6-10(2)7-13-8-11(3)9-14(12)13;;;/h6-9H,4-5H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyXHCBTDCNRIQQEE-UHFFFAOYSA-L
XLogP-1.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-1.87
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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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride?
The IUPAC name of 2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride (CID 172812508) is 2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride is CCCc1cc(C)cc2[cH-]c(C)cc12.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride?
The InChIKey is XHCBTDCNRIQQEE-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H17.2ClH.Zr/c1-4-5-12-6-10(2)7-13-8-11(3)9-14(12)13;;;/h6-9H,4-5H2,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride?
2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride has a molecular weight of 347.42 g/mol, XLogP of -1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-propyl-1H-inden-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 172812508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).