(3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride

C25H29Cl2O2SiZr- — CID 87935821

IUPAC(3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].COC1=C(O[Si](C)(C)C)c2ccccc2C1[c-]1ccc2ccccc21.[Cl-].[Cl-]
InChIInChI=1S/C22H23O2Si.C3H6.2ClH.Zr/c1-23-22-20(18-14-13-15-9-5-6-10-16(15)18)17-11-7-8-12-19(17)21(22)24-25(2,3)4;1-3-2;;;/h5-14,20H,1-4H3;1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyWKJFLGSPROKXMS-UHFFFAOYSA-L
MW551.72 g/mol
LogP0.62
Rot. Bonds4

About (3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride

(3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87935821) has the molecular formula C25H29Cl2O2SiZr- and a molecular weight of 551.72 g/mol. Its IUPAC name is (3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name(3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride
PubChem CID87935821
Molecular FormulaC25H29Cl2O2SiZr-
Molecular Weight551.72 g/mol
Exact Mass549.04
IUPAC Name(3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].COC1=C(O[Si](C)(C)C)c2ccccc2C1[c-]1ccc2ccccc21.[Cl-].[Cl-]
InChIInChI=1S/C22H23O2Si.C3H6.2ClH.Zr/c1-23-22-20(18-14-13-15-9-5-6-10-16(15)18)17-11-7-8-12-19(17)21(22)24-25(2,3)4;1-3-2;;;/h5-14,20H,1-4H3;1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyWKJFLGSPROKXMS-UHFFFAOYSA-L
XLogP0.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.72
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of (3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride (CID 87935821) is (3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for (3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for (3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].COC1=C(O[Si](C)(C)C)c2ccccc2C1[c-]1ccc2ccccc21.[Cl-].[Cl-].
What is the InChIKey of (3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is WKJFLGSPROKXMS-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H23O2Si.C3H6.2ClH.Zr/c1-23-22-20(18-14-13-15-9-5-6-10-16(15)18)17-11-7-8-12-19(17)21(22)24-25(2,3)4;1-3-2;;;/h5-14,20H,1-4H3;1-2H3;2*1H;/q-1;;;;+2/p-2.
What are the key properties of (3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride?
(3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 551.72 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-inden-1-id-1-yl-2-methoxy-3H-inden-1-yl)oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87935821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).