bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride

C40H30Cl2O2Zr — CID 175871744

IUPACbis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
SMILESCc1ccc2[cH-]c(-c3ccco3)cc2c1-c1ccccc1.Cc1ccc2[cH-]c(-c3ccco3)cc2c1-c1ccccc1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C20H15O.2ClH.Zr/c2*1-14-9-10-16-12-17(19-8-5-11-21-19)13-18(16)20(14)15-6-3-2-4-7-15;;;/h2*2-13H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyBJBPERSNEOWIJW-UHFFFAOYSA-L
MW704.81 g/mol
LogP5.59
Rot. Bonds4

About bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride

bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride (PubChem CID 175871744) has the molecular formula C40H30Cl2O2Zr and a molecular weight of 704.81 g/mol. Its IUPAC name is bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
PubChem CID175871744
Molecular FormulaC40H30Cl2O2Zr
Molecular Weight704.81 g/mol
Exact Mass702.07
IUPAC Namebis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
SMILESCc1ccc2[cH-]c(-c3ccco3)cc2c1-c1ccccc1.Cc1ccc2[cH-]c(-c3ccco3)cc2c1-c1ccccc1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C20H15O.2ClH.Zr/c2*1-14-9-10-16-12-17(19-8-5-11-21-19)13-18(16)20(14)15-6-3-2-4-7-15;;;/h2*2-13H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyBJBPERSNEOWIJW-UHFFFAOYSA-L
XLogP5.59
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.81
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride?
The IUPAC name of bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride (CID 175871744) is bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride?
The canonical SMILES for bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride is Cc1ccc2[cH-]c(-c3ccco3)cc2c1-c1ccccc1.Cc1ccc2[cH-]c(-c3ccco3)cc2c1-c1ccccc1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride?
The InChIKey is BJBPERSNEOWIJW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H15O.2ClH.Zr/c2*1-14-9-10-16-12-17(19-8-5-11-21-19)13-18(16)20(14)15-6-3-2-4-7-15;;;/h2*2-13H,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride?
bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride has a molecular weight of 704.81 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride is sourced from PubChem (CID 175871744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).