bis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride

C50H50Cl2O2Zr — CID 18420737

IUPACbis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride
SMILESCCc1ccc(-c2cc3c(-c4ccc(C(C)CC)cc4)cccc3[cH-]2)o1.CCc1ccc(-c2cc3c(-c4ccc(C(C)CC)cc4)cccc3[cH-]2)o1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C25H25O.2ClH.Zr/c2*1-4-17(3)18-9-11-19(12-10-18)23-8-6-7-20-15-21(16-24(20)23)25-14-13-22(5-2)26-25;;;/h2*6-17H,4-5H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyIKYMPTWGTDZRLH-UHFFFAOYSA-L
MW845.08 g/mol
LogP9.13
Rot. Bonds10

About bis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride

bis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride (PubChem CID 18420737) has the molecular formula C50H50Cl2O2Zr and a molecular weight of 845.08 g/mol. Its IUPAC name is bis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride
PubChem CID18420737
Molecular FormulaC50H50Cl2O2Zr
Molecular Weight845.08 g/mol
Exact Mass842.22
IUPAC Namebis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride
SMILESCCc1ccc(-c2cc3c(-c4ccc(C(C)CC)cc4)cccc3[cH-]2)o1.CCc1ccc(-c2cc3c(-c4ccc(C(C)CC)cc4)cccc3[cH-]2)o1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C25H25O.2ClH.Zr/c2*1-4-17(3)18-9-11-19(12-10-18)23-8-6-7-20-15-21(16-24(20)23)25-14-13-22(5-2)26-25;;;/h2*6-17H,4-5H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyIKYMPTWGTDZRLH-UHFFFAOYSA-L
XLogP9.13
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.08
LogP ≤ 59.13
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-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride?
The IUPAC name of bis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride (CID 18420737) is bis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride?
The canonical SMILES for bis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride is CCc1ccc(-c2cc3c(-c4ccc(C(C)CC)cc4)cccc3[cH-]2)o1.CCc1ccc(-c2cc3c(-c4ccc(C(C)CC)cc4)cccc3[cH-]2)o1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride?
The InChIKey is IKYMPTWGTDZRLH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H25O.2ClH.Zr/c2*1-4-17(3)18-9-11-19(12-10-18)23-8-6-7-20-15-21(16-24(20)23)25-14-13-22(5-2)26-25;;;/h2*6-17H,4-5H2,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride?
bis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride has a molecular weight of 845.08 g/mol, XLogP of 9.13, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride is sourced from PubChem (CID 18420737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).