4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline

C67H62N6O4 — CID 101211354

IUPAC4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
SMILESCCCCCCOc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(OCCN(C)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C67H62N6O4/c1-3-4-5-18-48-76-66-50-55(34-28-53-31-41-64(42-32-53)72(61-23-14-8-15-24-61)62-25-16-9-17-26-62)67(77-49-47-70(2)58-43-35-56(36-44-58)68-69-57-37-45-65(46-38-57)73(74)75)51-54(66)33-27-52-29-39-63(40-30-52)71(59-19-10-6-11-20-59)60-21-12-7-13-22-60/h6-17,19-46,50-51H,3-5,18,47-49H2,1-2H3/b33-27+,34-28+,69-68+
InChIKeyTWQJQLXOXWNFLK-MSLRVMJISA-N
MW1015.27 g/mol
LogP18.76
Rot. Bonds24

About 4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline

4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline (PubChem CID 101211354) has the molecular formula C67H62N6O4 and a molecular weight of 1015.27 g/mol. Its IUPAC name is 4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
PubChem CID101211354
Molecular FormulaC67H62N6O4
Molecular Weight1015.27 g/mol
Exact Mass1014.48
IUPAC Name4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
SMILESCCCCCCOc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(OCCN(C)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C67H62N6O4/c1-3-4-5-18-48-76-66-50-55(34-28-53-31-41-64(42-32-53)72(61-23-14-8-15-24-61)62-25-16-9-17-26-62)67(77-49-47-70(2)58-43-35-56(36-44-58)68-69-57-37-45-65(46-38-57)73(74)75)51-54(66)33-27-52-29-39-63(40-30-52)71(59-19-10-6-11-20-59)60-21-12-7-13-22-60/h6-17,19-46,50-51H,3-5,18,47-49H2,1-2H3/b33-27+,34-28+,69-68+
InChIKeyTWQJQLXOXWNFLK-MSLRVMJISA-N
XLogP18.76
TPSA96.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.27
LogP ≤ 518.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline 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

1,4-Bis(4-diphenylamino-styryl)-2,5-dimethoxybenzene
CID 68801111
13,22-Bis[(4-nitrophenyl)methyl]-2,5,16,19-tetraoxa-13,22-diazatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene
CID 101768810
anisole;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 139044691
Acetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene
CID 139195397
N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine
CID 11228514
N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl]propan-1-amine
CID 11309261
N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phenyl]methyl]propan-1-amine
CID 11412280
N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]propan-1-amine
CID 11423434
Ammonium, (p-phenylenebis(oxyethylene))bis(diethyl(p-nitrobenzyl)-, dibromide
CID 24833596
N-[4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 14366518
4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 21987544
N,N-dibutyl-4-[(1E,3E)-4-[2,5-didecoxy-4-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]aniline
CID 22057543

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline (CID 101211354) is 4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline is CCCCCCOc1cc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(OCCN(C)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline?
The InChIKey is TWQJQLXOXWNFLK-MSLRVMJISA-N. The full InChI is InChI=1S/C67H62N6O4/c1-3-4-5-18-48-76-66-50-55(34-28-53-31-41-64(42-32-53)72(61-23-14-8-15-24-61)62-25-16-9-17-26-62)67(77-49-47-70(2)58-43-35-56(36-44-58)68-69-57-37-45-65(46-38-57)73(74)75)51-54(66)33-27-52-29-39-63(40-30-52)71(59-19-10-6-11-20-59)60-21-12-7-13-22-60/h6-17,19-46,50-51H,3-5,18,47-49H2,1-2H3/b33-27+,34-28+,69-68+.
What are the key properties of 4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline?
4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline has a molecular weight of 1015.27 g/mol, XLogP of 18.76, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-hexoxy-2-[2-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 101211354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).