(1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine

C88H88N4O4P4 — CID 139116114

IUPAC(1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine
SMILESC=CC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.C=CC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.C=CC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.C=CC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/4C22H22NOP/c4*1-2-12-22(19-13-6-3-7-14-19)23-25(24,20-15-8-4-9-16-20)21-17-10-5-11-18-21/h4*2-11,13-18,22H,1,12H2,(H,23,24)/t4*22-/m0000/s1
InChIKeyCFGLZWLNSOFZOS-MVULWMQHSA-N
MW1389.59 g/mol
LogP19.29
Rot. Bonds28

About (1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine

(1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine (PubChem CID 139116114) has the molecular formula C88H88N4O4P4 and a molecular weight of 1389.59 g/mol. Its IUPAC name is (1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine.

Molecular Properties

Compound Name(1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine
PubChem CID139116114
Molecular FormulaC88H88N4O4P4
Molecular Weight1389.59 g/mol
Exact Mass1388.58
IUPAC Name(1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine
SMILESC=CC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.C=CC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.C=CC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.C=CC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/4C22H22NOP/c4*1-2-12-22(19-13-6-3-7-14-19)23-25(24,20-15-8-4-9-16-20)21-17-10-5-11-18-21/h4*2-11,13-18,22H,1,12H2,(H,23,24)/t4*22-/m0000/s1
InChIKeyCFGLZWLNSOFZOS-MVULWMQHSA-N
XLogP19.29
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001389.59
LogP ≤ 519.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine?
The IUPAC name of (1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine (CID 139116114) is (1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine.
What is the SMILES notation for (1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine?
The canonical SMILES for (1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine is C=CC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.C=CC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.C=CC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.C=CC[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine?
The InChIKey is CFGLZWLNSOFZOS-MVULWMQHSA-N. The full InChI is InChI=1S/4C22H22NOP/c4*1-2-12-22(19-13-6-3-7-14-19)23-25(24,20-15-8-4-9-16-20)21-17-10-5-11-18-21/h4*2-11,13-18,22H,1,12H2,(H,23,24)/t4*22-/m0000/s1.
What are the key properties of (1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine?
(1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine has a molecular weight of 1389.59 g/mol, XLogP of 19.29, 28 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine is sourced from PubChem (CID 139116114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).