[4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate

C24H32N2O3Si2 — CID 102021528

IUPAC[4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate
SMILESC[Si](C)(CCCc1ccc(OC#N)cc1)O[Si](C)(C)CCCc1ccc(OC#N)cc1
InChIInChI=1S/C24H32N2O3Si2/c1-30(2,17-5-7-21-9-13-23(14-10-21)27-19-25)29-31(3,4)18-6-8-22-11-15-24(16-12-22)28-20-26/h9-16H,5-8,17-18H2,1-4H3
InChIKeyYPLMCBLFJJCPSJ-UHFFFAOYSA-N
MW452.70 g/mol
LogP6.40
Rot. Bonds12

About [4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate

[4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate (PubChem CID 102021528) has the molecular formula C24H32N2O3Si2 and a molecular weight of 452.70 g/mol. Its IUPAC name is [4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate
PubChem CID102021528
Molecular FormulaC24H32N2O3Si2
Molecular Weight452.70 g/mol
Exact Mass452.20
IUPAC Name[4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate
SMILESC[Si](C)(CCCc1ccc(OC#N)cc1)O[Si](C)(C)CCCc1ccc(OC#N)cc1
InChIInChI=1S/C24H32N2O3Si2/c1-30(2,17-5-7-21-9-13-23(14-10-21)27-19-25)29-31(3,4)18-6-8-22-11-15-24(16-12-22)28-20-26/h9-16H,5-8,17-18H2,1-4H3
InChIKeyYPLMCBLFJJCPSJ-UHFFFAOYSA-N
XLogP6.40
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.70
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-(3-trimethoxysilylpropyl)phenyl] cyanate
CID 15405388
[4-(3-trichlorosilylpropyl)phenyl] cyanate
CID 22003246
[4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate
CID 23051751
[4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate
CID 154951702
4-[3-[[[[[3-(4-hydroxyphenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]phenol
CID 23368907
[4-(2-methylprop-2-enyl)phenyl] cyanate
CID 19967623
[4-(3-methylheptyl)phenyl] cyanate
CID 146172291
[4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate
CID 153352200
[4-(cyanomethyl)phenyl] cyanate
CID 67151191
[4-[3-[dimethyl(trimethylsilyloxy)silyl]propyl]phenyl] 2-methylprop-2-enoate
CID 153316400
4-[3-[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]benzene-1,2-dicarbonitrile
CID 153321857
2-[4-(butoxymethyl)phenyl]ethyl-[2-[4-(butoxymethyl)phenyl]ethyl-dimethylsilyl]oxy-dimethylsilane
CID 67801522

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate?
The IUPAC name of [4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate (CID 102021528) is [4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate.
What is the SMILES notation for [4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate?
The canonical SMILES for [4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate is C[Si](C)(CCCc1ccc(OC#N)cc1)O[Si](C)(C)CCCc1ccc(OC#N)cc1.
What is the InChIKey of [4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate?
The InChIKey is YPLMCBLFJJCPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3Si2/c1-30(2,17-5-7-21-9-13-23(14-10-21)27-19-25)29-31(3,4)18-6-8-22-11-15-24(16-12-22)28-20-26/h9-16H,5-8,17-18H2,1-4H3.
What are the key properties of [4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate?
[4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate has a molecular weight of 452.70 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate is sourced from PubChem (CID 102021528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).