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

C67H72Cl2O2Si2Zr — CID 18622607

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

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

[2,2-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride (PubChem CID 18622607) has the molecular formula C67H72Cl2O2Si2Zr and a molecular weight of 1127.61 g/mol. Its IUPAC name is [2,2-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name[2,2-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride
PubChem CID18622607
Molecular FormulaC67H72Cl2O2Si2Zr
Molecular Weight1127.61 g/mol
Exact Mass1124.35
IUPAC Name[2,2-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(CCCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(CO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C1C3C=CC=CC3C3CCCCC31)C1CCCCC21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C67H72O2Si2.2ClH.Zr/c1-7-28-51(29-8-1)70(52-30-9-2-10-31-52,53-32-11-3-12-33-53)68-49-27-48-67(65-61-44-23-19-40-57(61)58-41-20-24-45-62(58)65,66-63-46-25-21-42-59(63)60-43-22-26-47-64(60)66)50-69-71(54-34-13-4-14-35-54,55-36-15-5-16-37-55)56-38-17-6-18-39-56;;;/h1-19,21,23,25,28-40,42,44,46,57-66H,20,22,24,26-27,41,43,45,47-50H2;2*1H;/q;;;+2/p-2
InChIKeyFYMIGGOJTRKVOL-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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

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Related Compounds

CID 22639130
CID 22639130
CID 101162327
CID 101162327
CID 18622593
CID 18622593
CID 18622599
CID 18622599
CID 18622600
CID 18622600
CID 18622601
CID 18622601
CID 18622602
CID 18622602
CID 18622606
CID 18622606
CID 18622608
CID 18622608
CID 18622613
CID 18622613
CID 18622614
CID 18622614
CID 18622616
CID 18622616

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
The IUPAC name of [2,2-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride (CID 18622607) is [2,2-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 [2,2-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
The canonical SMILES for [2,2-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(CCCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(CO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C1C3C=CC=CC3C3CCCCC31)C1CCCCC21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of [2,2-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
The InChIKey is FYMIGGOJTRKVOL-UHFFFAOYSA-L. The full InChI is InChI=1S/C67H72O2Si2.2ClH.Zr/c1-7-28-51(29-8-1)70(52-30-9-2-10-31-52,53-32-11-3-12-33-53)68-49-27-48-67(65-61-44-23-19-40-57(61)58-41-20-24-45-62(58)65,66-63-46-25-21-42-59(63)60-43-22-26-47-64(60)66)50-69-71(54-34-13-4-14-35-54,55-36-15-5-16-37-55)56-38-17-6-18-39-56;;;/h1-19,21,23,25,28-40,42,44,46,57-66H,20,22,24,26-27,41,43,45,47-50H2;2*1H;/q;;;+2/p-2.
What are the key properties of [2,2-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
[2,2-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 [2,2-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 18622607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).