1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride

C19H15Cl2Zr — CID 159869530

IUPAC1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride
SMILESCC1=Cc2ccc3ccccc3c2C1[c-]1cccc1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C19H15.2ClH.Zr/c1-13-12-16-11-10-14-6-4-5-9-17(14)19(16)18(13)15-7-2-3-8-15;;;/h2-12,18H,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyVYUISDNCEMLTAG-UHFFFAOYSA-L
MW405.46 g/mol
LogP-0.89
Rot. Bonds1

About 1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride

1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride (PubChem CID 159869530) has the molecular formula C19H15Cl2Zr and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride.

Molecular Properties

Compound Name1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride
PubChem CID159869530
Molecular FormulaC19H15Cl2Zr
Molecular Weight405.46 g/mol
Exact Mass402.96
IUPAC Name1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride
SMILESCC1=Cc2ccc3ccccc3c2C1[c-]1cccc1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C19H15.2ClH.Zr/c1-13-12-16-11-10-14-6-4-5-9-17(14)19(16)18(13)15-7-2-3-8-15;;;/h2-12,18H,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyVYUISDNCEMLTAG-UHFFFAOYSA-L
XLogP-0.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 5-0.89
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 1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride?
The IUPAC name of 1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride (CID 159869530) is 1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride.
What is the SMILES notation for 1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride?
The canonical SMILES for 1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride is CC1=Cc2ccc3ccccc3c2C1[c-]1cccc1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride?
The InChIKey is VYUISDNCEMLTAG-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H15.2ClH.Zr/c1-13-12-16-11-10-14-6-4-5-9-17(14)19(16)18(13)15-7-2-3-8-15;;;/h2-12,18H,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride?
1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride has a molecular weight of 405.46 g/mol, XLogP of -0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-2,4-dien-1-yl-2-methyl-1H-cyclopenta[a]naphthalene;zirconium(3+);dichloride is sourced from PubChem (CID 159869530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).