[3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride

C67H72Cl2O2Si2Zr — CID 18622606

IUPAC[3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride
SMILESC1=CC2C(C=C1)C(C(CCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(CCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C1C3C=CC=CC3C3CCCCC31)C1CCCCC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C67H72O2Si2.2ClH.Zr/c1-7-27-51(28-8-1)70(52-29-9-2-10-30-52,53-31-11-3-12-32-53)68-49-47-67(65-61-43-23-19-39-57(61)58-40-20-24-44-62(58)65,66-63-45-25-21-41-59(63)60-42-22-26-46-64(60)66)48-50-69-71(54-33-13-4-14-34-54,55-35-15-5-16-36-55)56-37-17-6-18-38-56;;;/h1-19,21,23,25,27-39,41,43,45,57-66H,20,22,24,26,40,42,44,46-50H2;2*1H;/q;;;+2/p-2
InChIKeyKBDBTZMMOUBGCU-UHFFFAOYSA-L
MW1127.61 g/mol
LogP5.72
Rot. Bonds16

About [3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride

[3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride (PubChem CID 18622606) has the molecular formula C67H72Cl2O2Si2Zr and a molecular weight of 1127.61 g/mol. Its IUPAC name is [3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name[3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride
PubChem CID18622606
Molecular FormulaC67H72Cl2O2Si2Zr
Molecular Weight1127.61 g/mol
Exact Mass1124.35
IUPAC Name[3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride
SMILESC1=CC2C(C=C1)C(C(CCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(CCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C1C3C=CC=CC3C3CCCCC31)C1CCCCC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C67H72O2Si2.2ClH.Zr/c1-7-27-51(28-8-1)70(52-29-9-2-10-30-52,53-31-11-3-12-32-53)68-49-47-67(65-61-43-23-19-39-57(61)58-40-20-24-44-62(58)65,66-63-45-25-21-41-59(63)60-42-22-26-46-64(60)66)48-50-69-71(54-33-13-4-14-34-54,55-35-15-5-16-36-55)56-37-17-6-18-38-56;;;/h1-19,21,23,25,27-39,41,43,45,57-66H,20,22,24,26,40,42,44,46-50H2;2*1H;/q;;;+2/p-2
InChIKeyKBDBTZMMOUBGCU-UHFFFAOYSA-L
XLogP5.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.61
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
The IUPAC name of [3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride (CID 18622606) is [3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-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)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
The canonical SMILES for [3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride is C1=CC2C(C=C1)C(C(CCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(CCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C1C3C=CC=CC3C3CCCCC31)C1CCCCC21.[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)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
The InChIKey is KBDBTZMMOUBGCU-UHFFFAOYSA-L. The full InChI is InChI=1S/C67H72O2Si2.2ClH.Zr/c1-7-27-51(28-8-1)70(52-29-9-2-10-30-52,53-31-11-3-12-32-53)68-49-47-67(65-61-43-23-19-39-57(61)58-40-20-24-44-62(58)65,66-63-45-25-21-41-59(63)60-42-22-26-46-64(60)66)48-50-69-71(54-33-13-4-14-34-54,55-35-15-5-16-36-55)56-37-17-6-18-38-56;;;/h1-19,21,23,25,27-39,41,43,45,57-66H,20,22,24,26,40,42,44,46-50H2;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)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
[3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride has a molecular weight of 1127.61 g/mol, XLogP of 5.72, 16 rotatable bonds, 0 hydrogen bond donors, and 2 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)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 18622606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).