1-pentyl-1H-indene;zirconium(3+);dichloride

C14H17Cl2Zr — CID 87676911

IUPAC1-pentyl-1H-indene;zirconium(3+);dichloride
SMILESCC[CH-]CCC1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C14H17.2ClH.Zr/c1-2-3-4-7-12-10-11-13-8-5-6-9-14(12)13;;;/h3,5-6,8-12H,2,4,7H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyMHMRLZUZKLJTFZ-UHFFFAOYSA-L
MW347.42 g/mol
LogP-1.80
Rot. Bonds4

About 1-pentyl-1H-indene;zirconium(3+);dichloride

1-pentyl-1H-indene;zirconium(3+);dichloride (PubChem CID 87676911) has the molecular formula C14H17Cl2Zr and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-pentyl-1H-indene;zirconium(3+);dichloride.

Molecular Properties

Compound Name1-pentyl-1H-indene;zirconium(3+);dichloride
PubChem CID87676911
Molecular FormulaC14H17Cl2Zr
Molecular Weight347.42 g/mol
Exact Mass344.98
IUPAC Name1-pentyl-1H-indene;zirconium(3+);dichloride
SMILESCC[CH-]CCC1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C14H17.2ClH.Zr/c1-2-3-4-7-12-10-11-13-8-5-6-9-14(12)13;;;/h3,5-6,8-12H,2,4,7H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyMHMRLZUZKLJTFZ-UHFFFAOYSA-L
XLogP-1.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-1.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-1H-indene;zirconium(3+);dichloride?
The IUPAC name of 1-pentyl-1H-indene;zirconium(3+);dichloride (CID 87676911) is 1-pentyl-1H-indene;zirconium(3+);dichloride.
What is the SMILES notation for 1-pentyl-1H-indene;zirconium(3+);dichloride?
The canonical SMILES for 1-pentyl-1H-indene;zirconium(3+);dichloride is CC[CH-]CCC1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 1-pentyl-1H-indene;zirconium(3+);dichloride?
The InChIKey is MHMRLZUZKLJTFZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H17.2ClH.Zr/c1-2-3-4-7-12-10-11-13-8-5-6-9-14(12)13;;;/h3,5-6,8-12H,2,4,7H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-pentyl-1H-indene;zirconium(3+);dichloride?
1-pentyl-1H-indene;zirconium(3+);dichloride has a molecular weight of 347.42 g/mol, XLogP of -1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-1H-indene;zirconium(3+);dichloride is sourced from PubChem (CID 87676911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).