4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde

C26H17NO — CID 58330919

IUPAC4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde
SMILESC#CC#CC#Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C26H17NO/c1-3-4-5-6-7-22-10-16-25(17-11-22)27(24-14-8-21(2)9-15-24)26-18-12-23(20-28)13-19-26/h1,8-20H,2H3
InChIKeySUMYCJKNDGLVEZ-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.27
Rot. Bonds4

About 4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde

4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde (PubChem CID 58330919) has the molecular formula C26H17NO and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde.

Molecular Properties

Compound Name4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde
PubChem CID58330919
Molecular FormulaC26H17NO
Molecular Weight359.43 g/mol
Exact Mass359.13
IUPAC Name4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde
SMILESC#CC#CC#Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C26H17NO/c1-3-4-5-6-7-22-10-16-25(17-11-22)27(24-14-8-21(2)9-15-24)26-18-12-23(20-28)13-19-26/h1,8-20H,2H3
InChIKeySUMYCJKNDGLVEZ-UHFFFAOYSA-N
XLogP5.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde 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

4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde
CID 11399437
1-N-(4-methylphenyl)-4-N-[4-[4-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;tetranonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93-heptatetracontayne
CID 161319655
4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)benzaldehyde
CID 102447385
4-methyl-N-[4-[2-[4-[4-[2-[4-[4-[2-[4-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]phenyl]phenyl]ethynyl]-N-[4-[2-[4-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 59498693
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
4-[4-[4-(4-formylphenyl)-N-[4-(4-formylphenyl)phenyl]anilino]phenyl]benzaldehyde
CID 59742159
N-(4-buta-1,3-diynylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 126630309
5-(4-methyl-N-(4-methylphenyl)anilino)benzene-1,3-dicarbaldehyde
CID 165354792
1-ethenyl-4-octa-1,3,5,7-tetraynylbenzene;molecular hydrogen
CID 157136977
4-[2-[4-[4-[2-(4-formylphenyl)ethenyl]-N-[4-[2-(4-formylphenyl)ethenyl]phenyl]anilino]phenyl]ethenyl]benzaldehyde
CID 85434462
sodium;hydride;4-methylbenzaldehyde
CID 173013137
(E)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enal
CID 58898607

Frequently Asked Questions

What is the IUPAC name of 4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde?
The IUPAC name of 4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde (CID 58330919) is 4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde.
What is the SMILES notation for 4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde?
The canonical SMILES for 4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde is C#CC#CC#Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde?
The InChIKey is SUMYCJKNDGLVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO/c1-3-4-5-6-7-22-10-16-25(17-11-22)27(24-14-8-21(2)9-15-24)26-18-12-23(20-28)13-19-26/h1,8-20H,2H3.
What are the key properties of 4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde?
4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde has a molecular weight of 359.43 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(4-hexa-1,3,5-triynylphenyl)-4-methylanilino)benzaldehyde is sourced from PubChem (CID 58330919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).