ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate

C36H37NO2Si — CID 10007553

IUPACethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate
SMILESCCOC(=O)C(CC#C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H37NO2Si/c1-5-39-35(38)33(37-34(29-19-10-6-11-20-29)30-21-12-7-13-22-30)27-18-28-40(36(2,3)4,31-23-14-8-15-24-31)32-25-16-9-17-26-32/h6-17,19-26,33H,5,27H2,1-4H3
InChIKeyFYMHDCNYGCNZQD-UHFFFAOYSA-N
MW543.78 g/mol
LogP6.45
Rot. Bonds8

About ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate

ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate (PubChem CID 10007553) has the molecular formula C36H37NO2Si and a molecular weight of 543.78 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate
PubChem CID10007553
Molecular FormulaC36H37NO2Si
Molecular Weight543.78 g/mol
Exact Mass543.26
IUPAC Nameethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate
SMILESCCOC(=O)C(CC#C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H37NO2Si/c1-5-39-35(38)33(37-34(29-19-10-6-11-20-29)30-21-12-7-13-22-30)27-18-28-40(36(2,3)4,31-23-14-8-15-24-31)32-25-16-9-17-26-32/h6-17,19-26,33H,5,27H2,1-4H3
InChIKeyFYMHDCNYGCNZQD-UHFFFAOYSA-N
XLogP6.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.78
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate (CID 10007553) is ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate is CCOC(=O)C(CC#C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate?
The InChIKey is FYMHDCNYGCNZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO2Si/c1-5-39-35(38)33(37-34(29-19-10-6-11-20-29)30-21-12-7-13-22-30)27-18-28-40(36(2,3)4,31-23-14-8-15-24-31)32-25-16-9-17-26-32/h6-17,19-26,33H,5,27H2,1-4H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate?
ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate has a molecular weight of 543.78 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate is sourced from PubChem (CID 10007553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).