[3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride

C41H46Cl2OSiZr — CID 18622616

IUPAC[3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride
SMILESCCC(CCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(C1=CC=CC1)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C41H46OSi.2ClH.Zr/c1-2-41(32-18-12-13-19-32,40-38-28-16-14-26-36(38)37-27-15-17-29-39(37)40)30-31-42-43(33-20-6-3-7-21-33,34-22-8-4-9-23-34)35-24-10-5-11-25-35;;;/h3-14,16,18,20-26,28,36-40H,2,15,17,19,27,29-31H2,1H3;2*1H;/q;;;+2/p-2
InChIKeyQJPDTMIUYUHCIN-UHFFFAOYSA-L
MW745.03 g/mol
LogP2.14
Rot. Bonds10

About [3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride

[3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride (PubChem CID 18622616) has the molecular formula C41H46Cl2OSiZr and a molecular weight of 745.03 g/mol. Its IUPAC name is [3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name[3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride
PubChem CID18622616
Molecular FormulaC41H46Cl2OSiZr
Molecular Weight745.03 g/mol
Exact Mass742.17
IUPAC Name[3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride
SMILESCCC(CCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(C1=CC=CC1)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C41H46OSi.2ClH.Zr/c1-2-41(32-18-12-13-19-32,40-38-28-16-14-26-36(38)37-27-15-17-29-39(37)40)30-31-42-43(33-20-6-3-7-21-33,34-22-8-4-9-23-34)35-24-10-5-11-25-35;;;/h3-14,16,18,20-26,28,36-40H,2,15,17,19,27,29-31H2,1H3;2*1H;/q;;;+2/p-2
InChIKeyQJPDTMIUYUHCIN-UHFFFAOYSA-L
XLogP2.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.03
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride?
The IUPAC name of [3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride (CID 18622616) is [3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride.
What is the SMILES notation for [3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride?
The canonical SMILES for [3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride is CCC(CCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(C1=CC=CC1)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of [3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride?
The InChIKey is QJPDTMIUYUHCIN-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H46OSi.2ClH.Zr/c1-2-41(32-18-12-13-19-32,40-38-28-16-14-26-36(38)37-27-15-17-29-39(37)40)30-31-42-43(33-20-6-3-7-21-33,34-22-8-4-9-23-34)35-24-10-5-11-25-35;;;/h3-14,16,18,20-26,28,36-40H,2,15,17,19,27,29-31H2,1H3;2*1H;/q;;;+2/p-2.
What are the key properties of [3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride?
[3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride has a molecular weight of 745.03 g/mol, XLogP of 2.14, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triphenylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 18622616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).