1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride

C20H19Cl2Zr — CID 159508374

IUPAC1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride
SMILESCc1cc2c([cH-]1)CCCC2c1cccc2ccccc12.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C20H19.2ClH.Zr/c1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;/h2-4,6-7,9-10,12-13,19H,5,8,11H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyNZZBOVNRJHGOLZ-UHFFFAOYSA-L
MW421.50 g/mol
LogP-0.66
Rot. Bonds1

About 1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride

1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride (PubChem CID 159508374) has the molecular formula C20H19Cl2Zr and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride.

Molecular Properties

Compound Name1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride
PubChem CID159508374
Molecular FormulaC20H19Cl2Zr
Molecular Weight421.50 g/mol
Exact Mass418.99
IUPAC Name1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride
SMILESCc1cc2c([cH-]1)CCCC2c1cccc2ccccc12.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C20H19.2ClH.Zr/c1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;/h2-4,6-7,9-10,12-13,19H,5,8,11H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyNZZBOVNRJHGOLZ-UHFFFAOYSA-L
XLogP-0.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 5-0.66
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-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride?
The IUPAC name of 1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride (CID 159508374) is 1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride.
What is the SMILES notation for 1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride?
The canonical SMILES for 1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride is Cc1cc2c([cH-]1)CCCC2c1cccc2ccccc12.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride?
The InChIKey is NZZBOVNRJHGOLZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H19.2ClH.Zr/c1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;/h2-4,6-7,9-10,12-13,19H,5,8,11H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride?
1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride has a molecular weight of 421.50 g/mol, XLogP of -0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4,5,6,7-tetrahydro-1H-inden-1-id-4-yl)naphthalene;zirconium(3+);dichloride is sourced from PubChem (CID 159508374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).