bis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride

C34H22Cl2O2Zr — CID 18008354

IUPACbis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1coc(-c2cc3c(ccc4ccccc43)[cH-]2)c1.c1coc(-c2cc3c(ccc4ccccc43)[cH-]2)c1
InChIInChI=1S/2C17H11O.2ClH.Zr/c2*1-2-5-15-12(4-1)7-8-13-10-14(11-16(13)15)17-6-3-9-18-17;;;/h2*1-11H;2*1H;/q2*-1;;;+4/p-2
InChIKeyUTZSOMLOTSWAPZ-UHFFFAOYSA-L
MW624.68 g/mol
LogP3.95
Rot. Bonds2

About bis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride

bis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride (PubChem CID 18008354) has the molecular formula C34H22Cl2O2Zr and a molecular weight of 624.68 g/mol. Its IUPAC name is bis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride
PubChem CID18008354
Molecular FormulaC34H22Cl2O2Zr
Molecular Weight624.68 g/mol
Exact Mass622.00
IUPAC Namebis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1coc(-c2cc3c(ccc4ccccc43)[cH-]2)c1.c1coc(-c2cc3c(ccc4ccccc43)[cH-]2)c1
InChIInChI=1S/2C17H11O.2ClH.Zr/c2*1-2-5-15-12(4-1)7-8-13-10-14(11-16(13)15)17-6-3-9-18-17;;;/h2*1-11H;2*1H;/q2*-1;;;+4/p-2
InChIKeyUTZSOMLOTSWAPZ-UHFFFAOYSA-L
XLogP3.95
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.68
LogP ≤ 53.95
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-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride?
The IUPAC name of bis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride (CID 18008354) is bis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride?
The canonical SMILES for bis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride is [Cl-].[Cl-].[Zr+4].c1coc(-c2cc3c(ccc4ccccc43)[cH-]2)c1.c1coc(-c2cc3c(ccc4ccccc43)[cH-]2)c1.
What is the InChIKey of bis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride?
The InChIKey is UTZSOMLOTSWAPZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H11O.2ClH.Zr/c2*1-2-5-15-12(4-1)7-8-13-10-14(11-16(13)15)17-6-3-9-18-17;;;/h2*1-11H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride?
bis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride has a molecular weight of 624.68 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-cyclopenta[a]naphthalen-3-id-2-yl)furan);zirconium(4+);dichloride is sourced from PubChem (CID 18008354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).