(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile

C64H77N3O3Si2 — CID 159111881

IUPAC(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile
SMILESCC(C)(C)[Si](C)(C)OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\C#N.CC(C)(C)[Si](C)(C)OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\C=O
InChIInChI=1S/C32H38N2OSi.C32H39NO2Si/c1-31(2,3)36(4,5)35-30-22-24-34(25-26(30)21-23-33)32(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29;1-31(2,3)36(4,5)35-30-21-23-33(25-26(30)22-24-34)32(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-21,30H,22,24-25H2,1-5H3;6-20,22,24,30H,21,23,25H2,1-5H3/b26-21+;26-22+
InChIKeyKEPIVDNTXXCTNK-UJFPCHOFSA-N
MW992.51 g/mol
LogP14.72
Rot. Bonds13

About (2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile

(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile (PubChem CID 159111881) has the molecular formula C64H77N3O3Si2 and a molecular weight of 992.51 g/mol. Its IUPAC name is (2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile
PubChem CID159111881
Molecular FormulaC64H77N3O3Si2
Molecular Weight992.51 g/mol
Exact Mass991.55
IUPAC Name(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile
SMILESCC(C)(C)[Si](C)(C)OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\C#N.CC(C)(C)[Si](C)(C)OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\C=O
InChIInChI=1S/C32H38N2OSi.C32H39NO2Si/c1-31(2,3)36(4,5)35-30-22-24-34(25-26(30)21-23-33)32(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29;1-31(2,3)36(4,5)35-30-21-23-33(25-26(30)22-24-34)32(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-21,30H,22,24-25H2,1-5H3;6-20,22,24,30H,21,23,25H2,1-5H3/b26-21+;26-22+
InChIKeyKEPIVDNTXXCTNK-UJFPCHOFSA-N
XLogP14.72
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.51
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetate
CID 68768815
tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate
CID 23138876
ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate
CID 69025868
ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate
CID 69025031
(3Z)-3-[(1-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-ol
CID 68763992
(3E)-3-[(6-methyl-2-pyridinyl)methylidene]-1-tritylpiperidin-4-ol
CID 68764878
ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate
CID 91388825
tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
CID 23139089
(3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol
CID 68769099
(3Z)-3-(furan-3-ylmethylidene)-1-tritylpiperidin-4-ol
CID 68764773
(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpyrrolidin-2-one
CID 89246042
S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
CID 90905693

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile (CID 159111881) is (2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile is CC(C)(C)[Si](C)(C)OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\C#N.CC(C)(C)[Si](C)(C)OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\C=O.
What is the InChIKey of (2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile?
The InChIKey is KEPIVDNTXXCTNK-UJFPCHOFSA-N. The full InChI is InChI=1S/C32H38N2OSi.C32H39NO2Si/c1-31(2,3)36(4,5)35-30-22-24-34(25-26(30)21-23-33)32(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29;1-31(2,3)36(4,5)35-30-21-23-33(25-26(30)22-24-34)32(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-21,30H,22,24-25H2,1-5H3;6-20,22,24,30H,21,23,25H2,1-5H3/b26-21+;26-22+.
What are the key properties of (2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile?
(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile has a molecular weight of 992.51 g/mol, XLogP of 14.72, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetaldehyde;(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetonitrile is sourced from PubChem (CID 159111881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).