bis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+)

C36H30Zr — CID 175031068

IUPACbis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+)
SMILES[Zr+2].c1ccc(-c2c3c(cc4[cH-]ccc24)CCC3)cc1.c1ccc(-c2c3c(cc4[cH-]ccc24)CCC3)cc1
InChIInChI=1S/2C18H15.Zr/c2*1-2-6-13(7-3-1)18-16-10-4-8-14(16)12-15-9-5-11-17(15)18;/h2*1-4,6-8,10,12H,5,9,11H2;/q2*-1;+2
InChIKeyMTDSPVARSANSOG-UHFFFAOYSA-N
MW553.86 g/mol
LogP9.43
Rot. Bonds2

About bis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+)

bis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+) (PubChem CID 175031068) has the molecular formula C36H30Zr and a molecular weight of 553.86 g/mol. Its IUPAC name is bis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+).

Molecular Properties

Compound Namebis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+)
PubChem CID175031068
Molecular FormulaC36H30Zr
Molecular Weight553.86 g/mol
Exact Mass552.14
IUPAC Namebis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+)
SMILES[Zr+2].c1ccc(-c2c3c(cc4[cH-]ccc24)CCC3)cc1.c1ccc(-c2c3c(cc4[cH-]ccc24)CCC3)cc1
InChIInChI=1S/2C18H15.Zr/c2*1-2-6-13(7-3-1)18-16-10-4-8-14(16)12-15-9-5-11-17(15)18;/h2*1-4,6-8,10,12H,5,9,11H2;/q2*-1;+2
InChIKeyMTDSPVARSANSOG-UHFFFAOYSA-N
XLogP9.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.86
LogP ≤ 59.43
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 bis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+)?
The IUPAC name of bis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+) (CID 175031068) is bis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+).
What is the SMILES notation for bis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+)?
The canonical SMILES for bis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+) is [Zr+2].c1ccc(-c2c3c(cc4[cH-]ccc24)CCC3)cc1.c1ccc(-c2c3c(cc4[cH-]ccc24)CCC3)cc1.
What is the InChIKey of bis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+)?
The InChIKey is MTDSPVARSANSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15.Zr/c2*1-2-6-13(7-3-1)18-16-10-4-8-14(16)12-15-9-5-11-17(15)18;/h2*1-4,6-8,10,12H,5,9,11H2;/q2*-1;+2.
What are the key properties of bis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+)?
bis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+) has a molecular weight of 553.86 g/mol, XLogP of 9.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+) is sourced from PubChem (CID 175031068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).