[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride

C59H52Cl2O2Si2Zr — CID 173220017

IUPAC[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride
SMILESC1=CC2=CC=C(C(CCO[Si](c3ccccc3)(c3ccccc3)c3ccccc3)(CCO[Si](c3ccccc3)(c3ccccc3)c3ccccc3)C3C=Cc4ccccc43)C2C=C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C59H52O2Si2.2ClH.Zr/c1-7-25-49(26-8-1)62(50-27-9-2-10-28-50,51-29-11-3-12-30-51)60-45-43-59(57-41-39-47-23-19-21-37-55(47)57,58-42-40-48-24-20-22-38-56(48)58)44-46-61-63(52-31-13-4-14-32-52,53-33-15-5-16-34-53)54-35-17-6-18-36-54;;;/h1-42,55,58H,43-46H2;2*1H;/q;;;+2/p-2
InChIKeyUVBSJAZQNHNYND-UHFFFAOYSA-L
MW1011.37 g/mol
LogP3.55
Rot. Bonds16

About [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride

[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride (PubChem CID 173220017) has the molecular formula C59H52Cl2O2Si2Zr and a molecular weight of 1011.37 g/mol. Its IUPAC name is [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride.

Molecular Properties

Compound Name[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride
PubChem CID173220017
Molecular FormulaC59H52Cl2O2Si2Zr
Molecular Weight1011.37 g/mol
Exact Mass1008.19
IUPAC Name[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride
SMILESC1=CC2=CC=C(C(CCO[Si](c3ccccc3)(c3ccccc3)c3ccccc3)(CCO[Si](c3ccccc3)(c3ccccc3)c3ccccc3)C3C=Cc4ccccc43)C2C=C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C59H52O2Si2.2ClH.Zr/c1-7-25-49(26-8-1)62(50-27-9-2-10-28-50,51-29-11-3-12-30-51)60-45-43-59(57-41-39-47-23-19-21-37-55(47)57,58-42-40-48-24-20-22-38-56(48)58)44-46-61-63(52-31-13-4-14-32-52,53-33-15-5-16-34-53)54-35-17-6-18-36-54;;;/h1-42,55,58H,43-46H2;2*1H;/q;;;+2/p-2
InChIKeyUVBSJAZQNHNYND-UHFFFAOYSA-L
XLogP3.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001011.37
LogP ≤ 53.55
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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Related Compounds

[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triethylsilyloxypentoxy]-triethylsilane;zirconium(2+);dichloride
CID 173219967
4-(7aH-inden-1-yl)-4-(1H-inden-1-yl)pentan-1-ol;zirconium(2+);dichloride
CID 173219805
1-[2-(7aH-inden-1-yl)non-8-yn-2-yl]-1H-indene;zirconium(2+);dichloride
CID 173316924
1-(7aH-inden-1-yl)-1H-indene
CID 173019299
3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane
CID 18622672
1-[tris(1H-inden-1-yl)methyl]-1H-indene
CID 57113891
7aH-inden-1-yl-(1H-inden-1-yl)-methyl-trimethylsilyloxysilane
CID 173240305
4,4-di(cyclopenta-2,4-dien-1-yl)pentoxy-triphenylsilane
CID 86212953
[3,3-bis(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane
CID 18622593
4,4-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentoxy-triphenylsilane
CID 18622644
2,2-bis(1H-inden-1-yl)propane-1,3-dithiol
CID 151956943
1-(1-cyclopenta-2,4-dien-1-yl-1-phenylethyl)-1H-indene
CID 139709796

Frequently Asked Questions

What is the IUPAC name of [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
The IUPAC name of [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride (CID 173220017) is [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride.
What is the SMILES notation for [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
The canonical SMILES for [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride is C1=CC2=CC=C(C(CCO[Si](c3ccccc3)(c3ccccc3)c3ccccc3)(CCO[Si](c3ccccc3)(c3ccccc3)c3ccccc3)C3C=Cc4ccccc43)C2C=C1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
The InChIKey is UVBSJAZQNHNYND-UHFFFAOYSA-L. The full InChI is InChI=1S/C59H52O2Si2.2ClH.Zr/c1-7-25-49(26-8-1)62(50-27-9-2-10-28-50,51-29-11-3-12-30-51)60-45-43-59(57-41-39-47-23-19-21-37-55(47)57,58-42-40-48-24-20-22-38-56(48)58)44-46-61-63(52-31-13-4-14-32-52,53-33-15-5-16-34-53)54-35-17-6-18-36-54;;;/h1-42,55,58H,43-46H2;2*1H;/q;;;+2/p-2.
What are the key properties of [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride?
[3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride has a molecular weight of 1011.37 g/mol, XLogP of 3.55, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7aH-inden-1-yl)-3-(1H-inden-1-yl)-5-triphenylsilyloxypentoxy]-triphenylsilane;zirconium(2+);dichloride is sourced from PubChem (CID 173220017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).