5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid

C26H25BN2O2 — CID 88632823

IUPAC5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid
SMILESCN(C)C=CC=C(/N=C(/B(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C26H25BN2O2/c1-29(2)20-12-19-24(26(30)31)28-25(21-13-6-3-7-14-21)27(22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20H,1-2H3,(H,30,31)/b20-12?,24-19?,28-25+
InChIKeyVULUSTACOGOQKD-ODVFJIEYSA-N
MW408.31 g/mol
LogP3.37
Rot. Bonds8

About 5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid

5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid (PubChem CID 88632823) has the molecular formula C26H25BN2O2 and a molecular weight of 408.31 g/mol. Its IUPAC name is 5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid
PubChem CID88632823
Molecular FormulaC26H25BN2O2
Molecular Weight408.31 g/mol
Exact Mass408.20
IUPAC Name5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid
SMILESCN(C)C=CC=C(/N=C(/B(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C26H25BN2O2/c1-29(2)20-12-19-24(26(30)31)28-25(21-13-6-3-7-14-21)27(22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20H,1-2H3,(H,30,31)/b20-12?,24-19?,28-25+
InChIKeyVULUSTACOGOQKD-ODVFJIEYSA-N
XLogP3.37
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid
CID 70376476
2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid
CID 88617225
2-[[diphenylboranyl(phenyl)methylidene]amino]-4-(3-ethyl-1,3-benzothiazol-2-ylidene)hex-2-enoic acid
CID 173398193
N,N-dimethyl-4-(4-nitrophenyl)-4-phenylbuta-1,3-dien-1-amine
CID 90893245
(E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
CID 70796761
2-(dimethylamino)ethenyl benzoate
CID 129240489
(E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine
CID 70793239
3-(dimethylamino)-1,2-diphenylprop-2-en-1-one;ethane
CID 90689450
N-(dimethylaminomethylidene)benzamide;ethane
CID 90754594
[(1Z,3E,5Z)-3-methyl-1,2-diphenylhepta-1,3,5-trienyl]-diphenylborane
CID 173478367
3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 737448
2-cyano-5-(dimethylamino)-3-phenylpenta-2,4-dienamide
CID 617813

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid?
The IUPAC name of 5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid (CID 88632823) is 5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid.
What is the SMILES notation for 5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid?
The canonical SMILES for 5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid is CN(C)C=CC=C(/N=C(/B(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid?
The InChIKey is VULUSTACOGOQKD-ODVFJIEYSA-N. The full InChI is InChI=1S/C26H25BN2O2/c1-29(2)20-12-19-24(26(30)31)28-25(21-13-6-3-7-14-21)27(22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20H,1-2H3,(H,30,31)/b20-12?,24-19?,28-25+.
What are the key properties of 5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid?
5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid has a molecular weight of 408.31 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]penta-2,4-dienoic acid is sourced from PubChem (CID 88632823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).