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

C49H58Cl2OSiZr — CID 18622599

IUPAC3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride
SMILESCCC(CCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(C1C2C=CC=CC2C2CCCCC21)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C49H58OSi.2ClH.Zr/c1-2-49(47-43-30-16-12-26-39(43)40-27-13-17-31-44(40)47,48-45-32-18-14-28-41(45)42-29-15-19-33-46(42)48)34-35-50-51(36-20-6-3-7-21-36,37-22-8-4-9-23-37)38-24-10-5-11-25-38;;;/h3-12,14,16,18,20-26,28,30,32,39-48H,2,13,15,17,19,27,29,31,33-35H2,1H3;2*1H;/q;;;+2/p-2
InChIKeyNMXPIXDPYRVTSZ-UHFFFAOYSA-L
MW853.22 g/mol
LogP4.05
Rot. Bonds10

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

3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride (PubChem CID 18622599) has the molecular formula C49H58Cl2OSiZr and a molecular weight of 853.22 g/mol. Its IUPAC name is 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride
PubChem CID18622599
Molecular FormulaC49H58Cl2OSiZr
Molecular Weight853.22 g/mol
Exact Mass850.27
IUPAC Name3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride
SMILESCCC(CCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(C1C2C=CC=CC2C2CCCCC21)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C49H58OSi.2ClH.Zr/c1-2-49(47-43-30-16-12-26-39(43)40-27-13-17-31-44(40)47,48-45-32-18-14-28-41(45)42-29-15-19-33-46(42)48)34-35-50-51(36-20-6-3-7-21-36,37-22-8-4-9-23-37)38-24-10-5-11-25-38;;;/h3-12,14,16,18,20-26,28,30,32,39-48H,2,13,15,17,19,27,29,31,33-35H2,1H3;2*1H;/q;;;+2/p-2
InChIKeyNMXPIXDPYRVTSZ-UHFFFAOYSA-L
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500853.22
LogP ≤ 54.05
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride?
The IUPAC name of 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride (CID 18622599) is 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride.
What is the SMILES notation for 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride?
The canonical SMILES for 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride is CCC(CCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(C1C2C=CC=CC2C2CCCCC21)C1C2C=CC=CC2C2CCCCC21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride?
The InChIKey is NMXPIXDPYRVTSZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H58OSi.2ClH.Zr/c1-2-49(47-43-30-16-12-26-39(43)40-27-13-17-31-44(40)47,48-45-32-18-14-28-41(45)42-29-15-19-33-46(42)48)34-35-50-51(36-20-6-3-7-21-36,37-22-8-4-9-23-37)38-24-10-5-11-25-38;;;/h3-12,14,16,18,20-26,28,30,32,39-48H,2,13,15,17,19,27,29,31,33-35H2,1H3;2*1H;/q;;;+2/p-2.
What are the key properties of 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride?
3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride has a molecular weight of 853.22 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)pentoxy-triphenylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 18622599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).