2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline

C42H39NO2 — CID 123820385

IUPAC2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
SMILESCCOc1ccc(OCC)c(N(c2ccc(C=CC=Cc3ccccc3)cc2)c2ccc(C=CC=Cc3ccccc3)cc2)c1
InChIInChI=1S/C42H39NO2/c1-3-44-40-31-32-42(45-4-2)41(33-40)43(38-27-23-36(24-28-38)21-13-11-19-34-15-7-5-8-16-34)39-29-25-37(26-30-39)22-14-12-20-35-17-9-6-10-18-35/h5-33H,3-4H2,1-2H3
InChIKeyLZEZJZDKKJYLEG-UHFFFAOYSA-N
MW589.78 g/mol
LogP11.41
Rot. Bonds13

About 2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline

2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline (PubChem CID 123820385) has the molecular formula C42H39NO2 and a molecular weight of 589.78 g/mol. Its IUPAC name is 2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline.

Molecular Properties

Compound Name2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
PubChem CID123820385
Molecular FormulaC42H39NO2
Molecular Weight589.78 g/mol
Exact Mass589.30
IUPAC Name2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
SMILESCCOc1ccc(OCC)c(N(c2ccc(C=CC=Cc3ccccc3)cc2)c2ccc(C=CC=Cc3ccccc3)cc2)c1
InChIInChI=1S/C42H39NO2/c1-3-44-40-31-32-42(45-4-2)41(33-40)43(38-27-23-36(24-28-38)21-13-11-19-34-15-7-5-8-16-34)39-29-25-37(26-30-39)22-14-12-20-35-17-9-6-10-18-35/h5-33H,3-4H2,1-2H3
InChIKeyLZEZJZDKKJYLEG-UHFFFAOYSA-N
XLogP11.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,N-diphenylaniline
CID 70499270
2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 76816285
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,N-bis[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]aniline
CID 122211085
4-ethoxy-N-(4-ethoxyphenyl)-N-phenylaniline
CID 18996804
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-[4-[(1E,3E)-4-[4-[N-(4-ethoxy-2-ethylphenyl)-4-[(1E,3Z)-4-[4-(N-(4-ethylphenyl)-4-methylanilino)phenyl]buta-1,3-dienyl]anilino]phenyl]buta-1,3-dienyl]phenyl]-N-(4-ethylphenyl)naphthalen-2-amine
CID 118245568
2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 102298250
2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 123318693
4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59103440
2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline
CID 123769354
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 118284207

Frequently Asked Questions

What is the IUPAC name of 2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
The IUPAC name of 2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline (CID 123820385) is 2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline.
What is the SMILES notation for 2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
The canonical SMILES for 2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline is CCOc1ccc(OCC)c(N(c2ccc(C=CC=Cc3ccccc3)cc2)c2ccc(C=CC=Cc3ccccc3)cc2)c1.
What is the InChIKey of 2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
The InChIKey is LZEZJZDKKJYLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39NO2/c1-3-44-40-31-32-42(45-4-2)41(33-40)43(38-27-23-36(24-28-38)21-13-11-19-34-15-7-5-8-16-34)39-29-25-37(26-30-39)22-14-12-20-35-17-9-6-10-18-35/h5-33H,3-4H2,1-2H3.
What are the key properties of 2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline has a molecular weight of 589.78 g/mol, XLogP of 11.41, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline is sourced from PubChem (CID 123820385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).