4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride

C17H14Cl3Zr — CID 87651848

IUPAC4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride
SMILESCC1=[C-]C2=CC=CCC(c3ccc(Cl)cc3)C2=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C17H14Cl.2ClH.Zr/c1-12-10-14-4-2-3-5-16(17(14)11-12)13-6-8-15(18)9-7-13;;;/h2-4,6-9,11,16H,5H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyCTBKJNNFKGUNLS-UHFFFAOYSA-L
MW415.88 g/mol
LogP-1.00
Rot. Bonds1

About 4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride

4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride (PubChem CID 87651848) has the molecular formula C17H14Cl3Zr and a molecular weight of 415.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride
PubChem CID87651848
Molecular FormulaC17H14Cl3Zr
Molecular Weight415.88 g/mol
Exact Mass412.92
IUPAC Name4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride
SMILESCC1=[C-]C2=CC=CCC(c3ccc(Cl)cc3)C2=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C17H14Cl.2ClH.Zr/c1-12-10-14-4-2-3-5-16(17(14)11-12)13-6-8-15(18)9-7-13;;;/h2-4,6-9,11,16H,5H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyCTBKJNNFKGUNLS-UHFFFAOYSA-L
XLogP-1.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 5-1.00
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 4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride?
The IUPAC name of 4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride (CID 87651848) is 4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride is CC1=[C-]C2=CC=CCC(c3ccc(Cl)cc3)C2=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride?
The InChIKey is CTBKJNNFKGUNLS-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H14Cl.2ClH.Zr/c1-12-10-14-4-2-3-5-16(17(14)11-12)13-6-8-15(18)9-7-13;;;/h2-4,6-9,11,16H,5H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride?
4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride has a molecular weight of 415.88 g/mol, XLogP of -1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-methyl-4,5-dihydro-1H-azulen-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87651848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).