4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline

C62H54N4 — CID 102264095

IUPAC4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2ccc(C#Cc3ccc(N(C)C)cc3)c(/C=C/c3ccc(/C=C/c4cc(C#Cc5ccc(N(C)C)cc5)ccc4C#Cc4ccc(N(C)C)cc4)cc3)c2)cc1
InChIInChI=1S/C62H54N4/c1-63(2)59-37-23-49(24-38-59)13-15-53-21-33-55(31-17-51-27-41-61(42-28-51)65(5)6)57(45-53)35-19-47-9-11-48(12-10-47)20-36-58-46-54(16-14-50-25-39-60(40-26-50)64(3)4)22-34-56(58)32-18-52-29-43-62(44-30-52)66(7)8/h9-12,19-30,33-46H,1-8H3/b35-19+,36-20+
InChIKeyGAFQZAHLEMCEEO-CQFWSYKGSA-N
MW855.14 g/mol
LogP11.89
Rot. Bonds8

About 4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline

4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline (PubChem CID 102264095) has the molecular formula C62H54N4 and a molecular weight of 855.14 g/mol. Its IUPAC name is 4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline
PubChem CID102264095
Molecular FormulaC62H54N4
Molecular Weight855.14 g/mol
Exact Mass854.43
IUPAC Name4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#Cc2ccc(C#Cc3ccc(N(C)C)cc3)c(/C=C/c3ccc(/C=C/c4cc(C#Cc5ccc(N(C)C)cc5)ccc4C#Cc4ccc(N(C)C)cc4)cc3)c2)cc1
InChIInChI=1S/C62H54N4/c1-63(2)59-37-23-49(24-38-59)13-15-53-21-33-55(31-17-51-27-41-61(42-28-51)65(5)6)57(45-53)35-19-47-9-11-48(12-10-47)20-36-58-46-54(16-14-50-25-39-60(40-26-50)64(3)4)22-34-56(58)32-18-52-29-43-62(44-30-52)66(7)8/h9-12,19-30,33-46H,1-8H3/b35-19+,36-20+
InChIKeyGAFQZAHLEMCEEO-CQFWSYKGSA-N
XLogP11.89
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.14
LogP ≤ 511.89
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'}

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Related Compounds

4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline
CID 131997733
4-[(E)-2-[4-[(E)-2-[3,5-bis[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 101371882
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 102264096
N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline
CID 102324505
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-methylbenzonitrile
CID 58915445
4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline
CID 6178371
1-(2-phenylethynyl)-4-[(Z)-2-[4-(2-phenylethynyl)phenyl]ethenyl]benzene
CID 5379616
4-[2-(3,5-dimethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 85073346
4-[(E)-2-(4-iodophenyl)ethenyl]-N,N-dimethylaniline
CID 10936986

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline (CID 102264095) is 4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline is CN(C)c1ccc(C#Cc2ccc(C#Cc3ccc(N(C)C)cc3)c(/C=C/c3ccc(/C=C/c4cc(C#Cc5ccc(N(C)C)cc5)ccc4C#Cc4ccc(N(C)C)cc4)cc3)c2)cc1.
What is the InChIKey of 4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline?
The InChIKey is GAFQZAHLEMCEEO-CQFWSYKGSA-N. The full InChI is InChI=1S/C62H54N4/c1-63(2)59-37-23-49(24-38-59)13-15-53-21-33-55(31-17-51-27-41-61(42-28-51)65(5)6)57(45-53)35-19-47-9-11-48(12-10-47)20-36-58-46-54(16-14-50-25-39-60(40-26-50)64(3)4)22-34-56(58)32-18-52-29-43-62(44-30-52)66(7)8/h9-12,19-30,33-46H,1-8H3/b35-19+,36-20+.
What are the key properties of 4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline?
4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline has a molecular weight of 855.14 g/mol, XLogP of 11.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 102264095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).