[4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride

C25H40Cl2OSiZr — CID 18622847

IUPAC[4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride
SMILESCC[Si](CC)(CC)OCCCC(C)(C1=CC=CC1)C1CCC2C=CC=CC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C25H40OSi.2ClH.Zr/c1-5-27(6-2,7-3)26-20-12-19-25(4,22-14-9-10-15-22)24-18-17-21-13-8-11-16-23(21)24;;;/h8-11,13-14,16,21,23-24H,5-7,12,15,17-20H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyTVJNURHMABDLBZ-UHFFFAOYSA-L
MW546.81 g/mol
LogP1.45
Rot. Bonds10

About [4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride

[4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride (PubChem CID 18622847) has the molecular formula C25H40Cl2OSiZr and a molecular weight of 546.81 g/mol. Its IUPAC name is [4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name[4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride
PubChem CID18622847
Molecular FormulaC25H40Cl2OSiZr
Molecular Weight546.81 g/mol
Exact Mass544.13
IUPAC Name[4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride
SMILESCC[Si](CC)(CC)OCCCC(C)(C1=CC=CC1)C1CCC2C=CC=CC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C25H40OSi.2ClH.Zr/c1-5-27(6-2,7-3)26-20-12-19-25(4,22-14-9-10-15-22)24-18-17-21-13-8-11-16-23(21)24;;;/h8-11,13-14,16,21,23-24H,5-7,12,15,17-20H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyTVJNURHMABDLBZ-UHFFFAOYSA-L
XLogP1.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.81
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride?
The IUPAC name of [4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride (CID 18622847) is [4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride.
What is the SMILES notation for [4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride?
The canonical SMILES for [4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride is CC[Si](CC)(CC)OCCCC(C)(C1=CC=CC1)C1CCC2C=CC=CC21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of [4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride?
The InChIKey is TVJNURHMABDLBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H40OSi.2ClH.Zr/c1-5-27(6-2,7-3)26-20-12-19-25(4,22-14-9-10-15-22)24-18-17-21-13-8-11-16-23(21)24;;;/h8-11,13-14,16,21,23-24H,5-7,12,15,17-20H2,1-4H3;2*1H;/q;;;+2/p-2.
What are the key properties of [4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride?
[4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride has a molecular weight of 546.81 g/mol, XLogP of 1.45, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-4-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 18622847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).