4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride

C37H58Cl2OSiZr — CID 18622694

IUPAC4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride
SMILESCC[Si](CC)(CC)OCCCC(C)(C1C2C=CC=CC2C2CCCCC21)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C37H58OSi.2ClH.Zr/c1-5-39(6-2,7-3)38-26-16-25-37(4,35-31-21-12-8-17-27(31)28-18-9-13-22-32(28)35)36-33-23-14-10-19-29(33)30-20-11-15-24-34(30)36;;;/h8,10,12,14,17,19,21,23,27-36H,5-7,9,11,13,15-16,18,20,22,24-26H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyIMXISSUWSZAMLX-UHFFFAOYSA-L
MW709.09 g/mol
LogP4.39
Rot. Bonds10

About 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride

4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride (PubChem CID 18622694) has the molecular formula C37H58Cl2OSiZr and a molecular weight of 709.09 g/mol. Its IUPAC name is 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride
PubChem CID18622694
Molecular FormulaC37H58Cl2OSiZr
Molecular Weight709.09 g/mol
Exact Mass706.27
IUPAC Name4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride
SMILESCC[Si](CC)(CC)OCCCC(C)(C1C2C=CC=CC2C2CCCCC21)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C37H58OSi.2ClH.Zr/c1-5-39(6-2,7-3)38-26-16-25-37(4,35-31-21-12-8-17-27(31)28-18-9-13-22-32(28)35)36-33-23-14-10-19-29(33)30-20-11-15-24-34(30)36;;;/h8,10,12,14,17,19,21,23,27-36H,5-7,9,11,13,15-16,18,20,22,24-26H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyIMXISSUWSZAMLX-UHFFFAOYSA-L
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.09
LogP ≤ 54.39
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 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride?
The IUPAC name of 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride (CID 18622694) is 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride.
What is the SMILES notation for 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride?
The canonical SMILES for 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride is CC[Si](CC)(CC)OCCCC(C)(C1C2C=CC=CC2C2CCCCC21)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride?
The InChIKey is IMXISSUWSZAMLX-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H58OSi.2ClH.Zr/c1-5-39(6-2,7-3)38-26-16-25-37(4,35-31-21-12-8-17-27(31)28-18-9-13-22-32(28)35)36-33-23-14-10-19-29(33)30-20-11-15-24-34(30)36;;;/h8,10,12,14,17,19,21,23,27-36H,5-7,9,11,13,15-16,18,20,22,24-26H2,1-4H3;2*1H;/q;;;+2/p-2.
What are the key properties of 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride?
4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride has a molecular weight of 709.09 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triethylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 18622694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).