[3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride

C22H34Cl2OSiZr — CID 18622679

IUPAC[3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride
SMILESCCC(CCO[Si](C)(C)C)(C1=CC=CC1)C1CCC2C=CC=CC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C22H34OSi.2ClH.Zr/c1-5-22(19-11-7-8-12-19,16-17-23-24(2,3)4)21-15-14-18-10-6-9-13-20(18)21;;;/h6-11,13,18,20-21H,5,12,14-17H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyAPDUCDJFVAZIDM-UHFFFAOYSA-L
MW504.73 g/mol
LogP0.28
Rot. Bonds7

About [3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride

[3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride (PubChem CID 18622679) has the molecular formula C22H34Cl2OSiZr and a molecular weight of 504.73 g/mol. Its IUPAC name is [3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name[3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride
PubChem CID18622679
Molecular FormulaC22H34Cl2OSiZr
Molecular Weight504.73 g/mol
Exact Mass502.08
IUPAC Name[3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride
SMILESCCC(CCO[Si](C)(C)C)(C1=CC=CC1)C1CCC2C=CC=CC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C22H34OSi.2ClH.Zr/c1-5-22(19-11-7-8-12-19,16-17-23-24(2,3)4)21-15-14-18-10-6-9-13-20(18)21;;;/h6-11,13,18,20-21H,5,12,14-17H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyAPDUCDJFVAZIDM-UHFFFAOYSA-L
XLogP0.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.73
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride?
The IUPAC name of [3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride (CID 18622679) is [3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride.
What is the SMILES notation for [3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride?
The canonical SMILES for [3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride is CCC(CCO[Si](C)(C)C)(C1=CC=CC1)C1CCC2C=CC=CC21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of [3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride?
The InChIKey is APDUCDJFVAZIDM-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H34OSi.2ClH.Zr/c1-5-22(19-11-7-8-12-19,16-17-23-24(2,3)4)21-15-14-18-10-6-9-13-20(18)21;;;/h6-11,13,18,20-21H,5,12,14-17H2,1-4H3;2*1H;/q;;;+2/p-2.
What are the key properties of [3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride?
[3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride has a molecular weight of 504.73 g/mol, XLogP of 0.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-trimethylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 18622679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).