N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline

C77H79NO3 — CID 58749960

IUPACN-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline
SMILESCCCCC(CC)COc1ccc(N(c2ccc(C#Cc3ccc(C=Cc4ccccc4)cc3)cc2)c2ccc(C#Cc3ccc(C=Cc4cc(OCCC(C)CCCC(C)C)c(C=Cc5ccccc5)cc4OC)cc3)cc2)cc1
InChIInChI=1S/C77H79NO3/c1-7-9-19-61(8-2)58-81-75-52-50-74(51-53-75)78(72-46-40-68(41-47-72)36-32-65-28-26-64(27-29-65)25-24-62-20-12-10-13-21-62)73-48-42-69(43-49-73)37-33-66-30-34-67(35-31-66)39-44-70-57-77(80-55-54-60(5)18-16-17-59(3)4)71(56-76(70)79-6)45-38-63-22-14-11-15-23-63/h10-15,20-31,34-35,38-53,56-57,59-61H,7-9,16-19,54-55,58H2,1-6H3
InChIKeyLTGDHPPQXYJEIZ-UHFFFAOYSA-N
MW1066.48 g/mol
LogP20.30
Rot. Bonds25

About N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline

N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline (PubChem CID 58749960) has the molecular formula C77H79NO3 and a molecular weight of 1066.48 g/mol. Its IUPAC name is N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline.

Molecular Properties

Compound NameN-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline
PubChem CID58749960
Molecular FormulaC77H79NO3
Molecular Weight1066.48 g/mol
Exact Mass1065.61
IUPAC NameN-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline
SMILESCCCCC(CC)COc1ccc(N(c2ccc(C#Cc3ccc(C=Cc4ccccc4)cc3)cc2)c2ccc(C#Cc3ccc(C=Cc4cc(OCCC(C)CCCC(C)C)c(C=Cc5ccccc5)cc4OC)cc3)cc2)cc1
InChIInChI=1S/C77H79NO3/c1-7-9-19-61(8-2)58-81-75-52-50-74(51-53-75)78(72-46-40-68(41-47-72)36-32-65-28-26-64(27-29-65)25-24-62-20-12-10-13-21-62)73-48-42-69(43-49-73)37-33-66-30-34-67(35-31-66)39-44-70-57-77(80-55-54-60(5)18-16-17-59(3)4)71(56-76(70)79-6)45-38-63-22-14-11-15-23-63/h10-15,20-31,34-35,38-53,56-57,59-61H,7-9,16-19,54-55,58H2,1-6H3
InChIKeyLTGDHPPQXYJEIZ-UHFFFAOYSA-N
XLogP20.30
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.48
LogP ≤ 520.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline 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-[2-(2-ethylhexoxy)-5-methoxyphenyl]ethenyl]-N,N-diphenylaniline
CID 174488589
1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 101390382
4-[(E)-2-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]-2,5-bis(2-ethylhexoxy)phenyl]ethenyl]-N,N-bis(4-bromophenyl)aniline
CID 59629901
1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene
CID 135816764
N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline
CID 89013873
5-[(E)-2-[2-(2-ethylhexoxy)-5-methoxy-4-[(E)-2-(5-pentacyclo[8.7.1.02,9.03,8.014,18]octadeca-1(17),2(9),3(8),4,6,10,12,14(18),15-nonaenyl)ethenyl]phenyl]ethenyl]pentacyclo[8.7.1.02,9.03,8.014,18]octadeca-1(17),2(9),3(8),4,6,10,12,14(18),15-nonaene
CID 100987707
2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene
CID 162420614
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
4-[(E)-2-[2,5-bis(2-ethylhexoxy)-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline
CID 143348020
1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 58908179
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 102389552

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline?
The IUPAC name of N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline (CID 58749960) is N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline.
What is the SMILES notation for N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline?
The canonical SMILES for N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline is CCCCC(CC)COc1ccc(N(c2ccc(C#Cc3ccc(C=Cc4ccccc4)cc3)cc2)c2ccc(C#Cc3ccc(C=Cc4cc(OCCC(C)CCCC(C)C)c(C=Cc5ccccc5)cc4OC)cc3)cc2)cc1.
What is the InChIKey of N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline?
The InChIKey is LTGDHPPQXYJEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H79NO3/c1-7-9-19-61(8-2)58-81-75-52-50-74(51-53-75)78(72-46-40-68(41-47-72)36-32-65-28-26-64(27-29-65)25-24-62-20-12-10-13-21-62)73-48-42-69(43-49-73)37-33-66-30-34-67(35-31-66)39-44-70-57-77(80-55-54-60(5)18-16-17-59(3)4)71(56-76(70)79-6)45-38-63-22-14-11-15-23-63/h10-15,20-31,34-35,38-53,56-57,59-61H,7-9,16-19,54-55,58H2,1-6H3.
What are the key properties of N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline?
N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline has a molecular weight of 1066.48 g/mol, XLogP of 20.30, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-[5-(3,7-dimethyloctoxy)-2-methoxy-4-(2-phenylethenyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-[2-[4-(2-phenylethenyl)phenyl]ethynyl]aniline is sourced from PubChem (CID 58749960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).