N-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline

C26H28N2Si — CID 12065844

IUPACN-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline
SMILESC/C(C#C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=N\Nc1ccccc1
InChIInChI=1S/C26H28N2Si/c1-22(27-28-23-14-8-5-9-15-23)20-21-29(26(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,28H,1-4H3/b27-22+
InChIKeyRFKVADCXTVBRFJ-HPNDGRJYSA-N
MW396.61 g/mol
LogP5.08
Rot. Bonds4

About N-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline

N-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline (PubChem CID 12065844) has the molecular formula C26H28N2Si and a molecular weight of 396.61 g/mol. Its IUPAC name is N-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline.

Molecular Properties

Compound NameN-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline
PubChem CID12065844
Molecular FormulaC26H28N2Si
Molecular Weight396.61 g/mol
Exact Mass396.20
IUPAC NameN-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline
SMILESC/C(C#C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=N\Nc1ccccc1
InChIInChI=1S/C26H28N2Si/c1-22(27-28-23-14-8-5-9-15-23)20-21-29(26(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,28H,1-4H3/b27-22+
InChIKeyRFKVADCXTVBRFJ-HPNDGRJYSA-N
XLogP5.08
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline?
The IUPAC name of N-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline (CID 12065844) is N-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline.
What is the SMILES notation for N-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline?
The canonical SMILES for N-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline is C/C(C#C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=N\Nc1ccccc1.
What is the InChIKey of N-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline?
The InChIKey is RFKVADCXTVBRFJ-HPNDGRJYSA-N. The full InChI is InChI=1S/C26H28N2Si/c1-22(27-28-23-14-8-5-9-15-23)20-21-29(26(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,28H,1-4H3/b27-22+.
What are the key properties of N-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline?
N-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline has a molecular weight of 396.61 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[tert-butyl(diphenyl)silyl]but-3-yn-2-ylideneamino]aniline is sourced from PubChem (CID 12065844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).