2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile

C52H55NO7 — CID 173180917

IUPAC2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile
SMILESCC(C#N)OC(COCCOCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)COCCOCCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H55NO7/c1-43(40-53)60-50(41-56-34-32-54-36-38-58-51(44-20-8-2-9-21-44,45-22-10-3-11-23-45)46-24-12-4-13-25-46)42-57-35-33-55-37-39-59-52(47-26-14-5-15-27-47,48-28-16-6-17-29-48)49-30-18-7-19-31-49/h2-31,43,50H,32-39,41-42H2,1H3
InChIKeyWCGDBXJDRAVWRO-UHFFFAOYSA-N
MW806.01 g/mol
LogP9.37
Rot. Bonds26

About 2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile

2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile (PubChem CID 173180917) has the molecular formula C52H55NO7 and a molecular weight of 806.01 g/mol. Its IUPAC name is 2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile.

Molecular Properties

Compound Name2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile
PubChem CID173180917
Molecular FormulaC52H55NO7
Molecular Weight806.01 g/mol
Exact Mass805.40
IUPAC Name2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile
SMILESCC(C#N)OC(COCCOCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)COCCOCCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H55NO7/c1-43(40-53)60-50(41-56-34-32-54-36-38-58-51(44-20-8-2-9-21-44,45-22-10-3-11-23-45)46-24-12-4-13-25-46)42-57-35-33-55-37-39-59-52(47-26-14-5-15-27-47,48-28-16-6-17-29-48)49-30-18-7-19-31-49/h2-31,43,50H,32-39,41-42H2,1H3
InChIKeyWCGDBXJDRAVWRO-UHFFFAOYSA-N
XLogP9.37
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.01
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-2-cyano-3-(2-trityloxyethoxy)propyl]carbamate
CID 151607579
7-(2-methoxy-3-trityloxypropoxy)heptanenitrile
CID 10253601
2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;bis([2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-diphenylmethyl]benzene)
CID 87415692
methanesulfonic acid;2-[2-[2-(2-trityloxyethoxy)ethoxy]ethoxy]ethanol
CID 71346038
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
3-azidopropane-1,2-diol;[2-[1-azido-3-(2-trityloxyethoxy)propan-2-yl]oxyethoxy-diphenylmethyl]benzene
CID 160837570
[diphenyl(2-phenylmethoxyethoxy)methyl]benzene
CID 99938038
3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile
CID 167477562
2-[2-[2-(2-trityloxyethoxy)ethoxy]ethoxy]ethanol;2-[2-[2-(2-trityloxyethoxy)ethoxy]ethoxy]ethyl methanesulfonate
CID 165061448
(2S)-2-hydroxy-6-trityloxyhexanenitrile
CID 101359506
[diphenyl-[2-[2-[2-[2-(2-undec-10-enyltridec-12-enoxy)ethoxy]ethoxy]ethoxy]ethoxy]methyl]benzene
CID 101454481
[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile?
The IUPAC name of 2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile (CID 173180917) is 2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile.
What is the SMILES notation for 2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile?
The canonical SMILES for 2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile is CC(C#N)OC(COCCOCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)COCCOCCOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile?
The InChIKey is WCGDBXJDRAVWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55NO7/c1-43(40-53)60-50(41-56-34-32-54-36-38-58-51(44-20-8-2-9-21-44,45-22-10-3-11-23-45)46-24-12-4-13-25-46)42-57-35-33-55-37-39-59-52(47-26-14-5-15-27-47,48-28-16-6-17-29-48)49-30-18-7-19-31-49/h2-31,43,50H,32-39,41-42H2,1H3.
What are the key properties of 2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile?
2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile has a molecular weight of 806.01 g/mol, XLogP of 9.37, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis[2-(2-trityloxyethoxy)ethoxy]propan-2-yloxy]propanenitrile is sourced from PubChem (CID 173180917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).