3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine

C26H26NOP — CID 10862254

IUPAC3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine
SMILESC#CCC(/C(C)=N/[C@@H](C)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26NOP/c1-4-14-26(22(3)27-21(2)23-15-8-5-9-16-23)29(28,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h1,5-13,15-21,26H,14H2,2-3H3/b27-22+/t21-,26?/m0/s1
InChIKeyDXJUYVDAEXSUST-KGQJDWRSSA-N
MW399.47 g/mol
LogP5.61
Rot. Bonds7

About 3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine

3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine (PubChem CID 10862254) has the molecular formula C26H26NOP and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine.

Molecular Properties

Compound Name3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine
PubChem CID10862254
Molecular FormulaC26H26NOP
Molecular Weight399.47 g/mol
Exact Mass399.18
IUPAC Name3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine
SMILESC#CCC(/C(C)=N/[C@@H](C)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26NOP/c1-4-14-26(22(3)27-21(2)23-15-8-5-9-16-23)29(28,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h1,5-13,15-21,26H,14H2,2-3H3/b27-22+/t21-,26?/m0/s1
InChIKeyDXJUYVDAEXSUST-KGQJDWRSSA-N
XLogP5.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
CID 102080161
3-diphenoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
CID 102080165
4-(1-phenylethylimino)pentan-2-one
CID 56976163
4-diphenylphosphorylpentan-2-one
CID 13202508
N'-[(1S)-1-phenylethyl]ethanimidamide;hydrobromide
CID 25231669
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
3-methoxy-2-(1-phenylethylimino)propanal
CID 135295481
ethyl 2-diphenylphosphorylbutanoate
CID 3289808
[(R)-diethoxyphosphoryl(diphenylphosphoryl)methyl]benzene
CID 98516755
[2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene
CID 54271236
(2S,3S)-2-diphenylphosphoryl-1,3-diphenylbutan-1-one
CID 102000616
6-methyl-5-phenyloct-1-yn-4-ol
CID 115839991

Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine?
The IUPAC name of 3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine (CID 10862254) is 3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine.
What is the SMILES notation for 3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine?
The canonical SMILES for 3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine is C#CCC(/C(C)=N/[C@@H](C)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine?
The InChIKey is DXJUYVDAEXSUST-KGQJDWRSSA-N. The full InChI is InChI=1S/C26H26NOP/c1-4-14-26(22(3)27-21(2)23-15-8-5-9-16-23)29(28,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h1,5-13,15-21,26H,14H2,2-3H3/b27-22+/t21-,26?/m0/s1.
What are the key properties of 3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine?
3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine has a molecular weight of 399.47 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphoryl-N-[(1S)-1-phenylethyl]hex-5-yn-2-imine is sourced from PubChem (CID 10862254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).