2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde

C48H36N2O2 — CID 44557741

IUPAC2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde
SMILESO=Cc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C=O)cc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C48H36N2O2/c51-35-41-34-40(28-22-38-25-31-48(32-26-38)50(45-17-9-3-10-18-45)46-19-11-4-12-20-46)42(36-52)33-39(41)27-21-37-23-29-47(30-24-37)49(43-13-5-1-6-14-43)44-15-7-2-8-16-44/h1-36H/b27-21+,28-22+
InChIKeyQJJKOEJSHDAJBV-GPAWKIAZSA-N
MW672.83 g/mol
LogP12.59
Rot. Bonds12

About 2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde

2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde (PubChem CID 44557741) has the molecular formula C48H36N2O2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde.

Molecular Properties

Compound Name2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde
PubChem CID44557741
Molecular FormulaC48H36N2O2
Molecular Weight672.83 g/mol
Exact Mass672.28
IUPAC Name2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde
SMILESO=Cc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C=O)cc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C48H36N2O2/c51-35-41-34-40(28-22-38-25-31-48(32-26-38)50(45-17-9-3-10-18-45)46-19-11-4-12-20-46)42(36-52)33-39(41)27-21-37-23-29-47(30-24-37)49(43-13-5-1-6-14-43)44-15-7-2-8-16-44/h1-36H/b27-21+,28-22+
InChIKeyQJJKOEJSHDAJBV-GPAWKIAZSA-N
XLogP12.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalen-1-yl]ethenyl]aniline
CID 22089651
1-N,1-N,3-N,3-N-tetrakis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine
CID 59745960
N,N-diphenyl-4-[(E)-2-[3-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 14366512
4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]-N-[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline;4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]-N,N-bis[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline
CID 159424729
N,N-diphenyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 161451306
4-[2-[4-[4-[2-(4-formylphenyl)ethenyl]-N-[4-[2-(4-formylphenyl)ethenyl]phenyl]anilino]phenyl]ethenyl]benzaldehyde
CID 85434462
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
1-[4-acetyl-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethanone
CID 44557812
4-methyl-N-(4-methylphenyl)-N-[4-[2-[2-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]aniline
CID 59920498

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde?
The IUPAC name of 2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde (CID 44557741) is 2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde.
What is the SMILES notation for 2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde?
The canonical SMILES for 2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde is O=Cc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C=O)cc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde?
The InChIKey is QJJKOEJSHDAJBV-GPAWKIAZSA-N. The full InChI is InChI=1S/C48H36N2O2/c51-35-41-34-40(28-22-38-25-31-48(32-26-38)50(45-17-9-3-10-18-45)46-19-11-4-12-20-46)42(36-52)33-39(41)27-21-37-23-29-47(30-24-37)49(43-13-5-1-6-14-43)44-15-7-2-8-16-44/h1-36H/b27-21+,28-22+.
What are the key properties of 2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde?
2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde has a molecular weight of 672.83 g/mol, XLogP of 12.59, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]terephthalaldehyde is sourced from PubChem (CID 44557741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).