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

C36H38Cl2O2Zr — CID 18420413

IUPACbis(2-ethyl-5-(4-propan-2-yl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
SMILESCCc1ccc(-c2cc3c(C(C)C)cccc3[cH-]2)o1.CCc1ccc(-c2cc3c(C(C)C)cccc3[cH-]2)o1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C18H19O.2ClH.Zr/c2*1-4-15-8-9-18(19-15)14-10-13-6-5-7-16(12(2)3)17(13)11-14;;;/h2*5-12H,4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyBLXBSCMSEKJXMS-UHFFFAOYSA-L
MW664.83 g/mol
LogP5.01
Rot. Bonds6

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

bis(2-ethyl-5-(4-propan-2-yl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride (PubChem CID 18420413) has the molecular formula C36H38Cl2O2Zr and a molecular weight of 664.83 g/mol. Its IUPAC name is bis(2-ethyl-5-(4-propan-2-yl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-ethyl-5-(4-propan-2-yl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
PubChem CID18420413
Molecular FormulaC36H38Cl2O2Zr
Molecular Weight664.83 g/mol
Exact Mass662.13
IUPAC Namebis(2-ethyl-5-(4-propan-2-yl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
SMILESCCc1ccc(-c2cc3c(C(C)C)cccc3[cH-]2)o1.CCc1ccc(-c2cc3c(C(C)C)cccc3[cH-]2)o1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C18H19O.2ClH.Zr/c2*1-4-15-8-9-18(19-15)14-10-13-6-5-7-16(12(2)3)17(13)11-14;;;/h2*5-12H,4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyBLXBSCMSEKJXMS-UHFFFAOYSA-L
XLogP5.01
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 55.01
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-ethyl-5-(4-propan-2-yl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride?
The IUPAC name of bis(2-ethyl-5-(4-propan-2-yl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride (CID 18420413) is bis(2-ethyl-5-(4-propan-2-yl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-ethyl-5-(4-propan-2-yl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride?
The canonical SMILES for bis(2-ethyl-5-(4-propan-2-yl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride is CCc1ccc(-c2cc3c(C(C)C)cccc3[cH-]2)o1.CCc1ccc(-c2cc3c(C(C)C)cccc3[cH-]2)o1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-ethyl-5-(4-propan-2-yl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride?
The InChIKey is BLXBSCMSEKJXMS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H19O.2ClH.Zr/c2*1-4-15-8-9-18(19-15)14-10-13-6-5-7-16(12(2)3)17(13)11-14;;;/h2*5-12H,4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-ethyl-5-(4-propan-2-yl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride?
bis(2-ethyl-5-(4-propan-2-yl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride has a molecular weight of 664.83 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-5-(4-propan-2-yl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride is sourced from PubChem (CID 18420413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).