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

C56H44Cl2O4Zr2-2 — CID 18008352

IUPACtetrakis(2-(4-methyl-1H-inden-1-id-2-yl)furan);bis(zirconium(2+));dichloride
SMILESCc1cccc2[cH-]c(-c3ccco3)cc12.Cc1cccc2[cH-]c(-c3ccco3)cc12.Cc1cccc2[cH-]c(-c3ccco3)cc12.Cc1cccc2[cH-]c(-c3ccco3)cc12.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/4C14H11O.2ClH.2Zr/c4*1-10-4-2-5-11-8-12(9-13(10)11)14-6-3-7-15-14;;;;/h4*2-9H,1H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyBUZBEKBYHFTJTM-UHFFFAOYSA-L
MW1034.32 g/mol
LogP10.51
Rot. Bonds4

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

tetrakis(2-(4-methyl-1H-inden-1-id-2-yl)furan);bis(zirconium(2+));dichloride (PubChem CID 18008352) has the molecular formula C56H44Cl2O4Zr2-2 and a molecular weight of 1034.32 g/mol. Its IUPAC name is tetrakis(2-(4-methyl-1H-inden-1-id-2-yl)furan);bis(zirconium(2+));dichloride.

Molecular Properties

Compound Nametetrakis(2-(4-methyl-1H-inden-1-id-2-yl)furan);bis(zirconium(2+));dichloride
PubChem CID18008352
Molecular FormulaC56H44Cl2O4Zr2-2
Molecular Weight1034.32 g/mol
Exact Mass1030.07
IUPAC Nametetrakis(2-(4-methyl-1H-inden-1-id-2-yl)furan);bis(zirconium(2+));dichloride
SMILESCc1cccc2[cH-]c(-c3ccco3)cc12.Cc1cccc2[cH-]c(-c3ccco3)cc12.Cc1cccc2[cH-]c(-c3ccco3)cc12.Cc1cccc2[cH-]c(-c3ccco3)cc12.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/4C14H11O.2ClH.2Zr/c4*1-10-4-2-5-11-8-12(9-13(10)11)14-6-3-7-15-14;;;;/h4*2-9H,1H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyBUZBEKBYHFTJTM-UHFFFAOYSA-L
XLogP10.51
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.32
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tetrakis(2-(4-methyl-1H-inden-1-id-2-yl)furan);bis(zirconium(2+));dichloride?
The IUPAC name of tetrakis(2-(4-methyl-1H-inden-1-id-2-yl)furan);bis(zirconium(2+));dichloride (CID 18008352) is tetrakis(2-(4-methyl-1H-inden-1-id-2-yl)furan);bis(zirconium(2+));dichloride.
What is the SMILES notation for tetrakis(2-(4-methyl-1H-inden-1-id-2-yl)furan);bis(zirconium(2+));dichloride?
The canonical SMILES for tetrakis(2-(4-methyl-1H-inden-1-id-2-yl)furan);bis(zirconium(2+));dichloride is Cc1cccc2[cH-]c(-c3ccco3)cc12.Cc1cccc2[cH-]c(-c3ccco3)cc12.Cc1cccc2[cH-]c(-c3ccco3)cc12.Cc1cccc2[cH-]c(-c3ccco3)cc12.[Cl-].[Cl-].[Zr+2].[Zr+2].
What is the InChIKey of tetrakis(2-(4-methyl-1H-inden-1-id-2-yl)furan);bis(zirconium(2+));dichloride?
The InChIKey is BUZBEKBYHFTJTM-UHFFFAOYSA-L. The full InChI is InChI=1S/4C14H11O.2ClH.2Zr/c4*1-10-4-2-5-11-8-12(9-13(10)11)14-6-3-7-15-14;;;;/h4*2-9H,1H3;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of tetrakis(2-(4-methyl-1H-inden-1-id-2-yl)furan);bis(zirconium(2+));dichloride?
tetrakis(2-(4-methyl-1H-inden-1-id-2-yl)furan);bis(zirconium(2+));dichloride has a molecular weight of 1034.32 g/mol, XLogP of 10.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(4-methyl-1H-inden-1-id-2-yl)furan);bis(zirconium(2+));dichloride is sourced from PubChem (CID 18008352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).