(E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one

C48H40NOP — CID 177395576

IUPAC(E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
SMILESO=C(/C=C/c1ccccc1)C(c1ccccc1N(Cc1ccccc1)Cc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H40NOP/c50-47(36-35-39-21-7-1-8-22-39)48(51(42-27-13-4-14-28-42,43-29-15-5-16-30-43)44-31-17-6-18-32-44)45-33-19-20-34-46(45)49(37-40-23-9-2-10-24-40)38-41-25-11-3-12-26-41/h1-36H,37-38H2/b36-35+
InChIKeyMNBNBMBUFGINNF-ULDVOPSXSA-N
MW677.83 g/mol
LogP9.69
Rot. Bonds12

About (E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one

(E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one (PubChem CID 177395576) has the molecular formula C48H40NOP and a molecular weight of 677.83 g/mol. Its IUPAC name is (E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
PubChem CID177395576
Molecular FormulaC48H40NOP
Molecular Weight677.83 g/mol
Exact Mass677.28
IUPAC Name(E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
SMILESO=C(/C=C/c1ccccc1)C(c1ccccc1N(Cc1ccccc1)Cc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H40NOP/c50-47(36-35-39-21-7-1-8-22-39)48(51(42-27-13-4-14-28-42,43-29-15-5-16-30-43)44-31-17-6-18-32-44)45-33-19-20-34-46(45)49(37-40-23-9-2-10-24-40)38-41-25-11-3-12-26-41/h1-36H,37-38H2/b36-35+
InChIKeyMNBNBMBUFGINNF-ULDVOPSXSA-N
XLogP9.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
(E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
CID 10436600
1-[2-(dibenzylamino)phenyl]propan-1-one
CID 174718965
triphenyl-[(E)-4-phenylbut-3-en-2-ylidene]-lambda5-phosphane
CID 12872259
N,N-bis(2-hydroxyethyl)-2-oxo-4-phenylbut-3-enamide
CID 57194236
3-[2-amino-6-(dibenzylamino)phenyl]prop-2-enoic acid
CID 68858081
N,N-dibenzyl-4-(2-phenylethenyl)aniline
CID 54154139
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
1-[2,3-bis(3-phenylprop-2-enoyl)phenyl]-3-phenylprop-2-en-1-one
CID 142713013
(E)-N-(benzenesulfonyl)-N-benzyl-3-phenylprop-2-enamide
CID 101014458
[2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860757

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one?
The IUPAC name of (E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one (CID 177395576) is (E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one.
What is the SMILES notation for (E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one?
The canonical SMILES for (E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one is O=C(/C=C/c1ccccc1)C(c1ccccc1N(Cc1ccccc1)Cc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one?
The InChIKey is MNBNBMBUFGINNF-ULDVOPSXSA-N. The full InChI is InChI=1S/C48H40NOP/c50-47(36-35-39-21-7-1-8-22-39)48(51(42-27-13-4-14-28-42,43-29-15-5-16-30-43)44-31-17-6-18-32-44)45-33-19-20-34-46(45)49(37-40-23-9-2-10-24-40)38-41-25-11-3-12-26-41/h1-36H,37-38H2/b36-35+.
What are the key properties of (E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one?
(E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one has a molecular weight of 677.83 g/mol, XLogP of 9.69, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one is sourced from PubChem (CID 177395576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).