4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline

C54H52N2 — CID 22900144

IUPAC4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
SMILESCCCCc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccc(CCCC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H52N2/c1-3-5-13-43-27-35-51(36-28-43)55(49-15-9-7-10-16-49)53-39-31-47(32-40-53)25-23-45-19-21-46(22-20-45)24-26-48-33-41-54(42-34-48)56(50-17-11-8-12-18-50)52-37-29-44(30-38-52)14-6-4-2/h7-12,15-42H,3-6,13-14H2,1-2H3/b25-23+,26-24+
InChIKeyDTCJXKJSHQCGAR-OGGGYYITSA-N
MW729.02 g/mol
LogP15.65
Rot. Bonds16

About 4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline

4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline (PubChem CID 22900144) has the molecular formula C54H52N2 and a molecular weight of 729.02 g/mol. Its IUPAC name is 4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
PubChem CID22900144
Molecular FormulaC54H52N2
Molecular Weight729.02 g/mol
Exact Mass728.41
IUPAC Name4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
SMILESCCCCc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccc(CCCC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H52N2/c1-3-5-13-43-27-35-51(36-28-43)55(49-15-9-7-10-16-49)53-39-31-47(32-40-53)25-23-45-19-21-46(22-20-45)24-26-48-33-41-54(42-34-48)56(50-17-11-8-12-18-50)52-37-29-44(30-38-52)14-6-4-2/h7-12,15-42H,3-6,13-14H2,1-2H3/b25-23+,26-24+
InChIKeyDTCJXKJSHQCGAR-OGGGYYITSA-N
XLogP15.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.02
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 134259379
4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 76558986
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethyl]aniline
CID 76639574
4-hexyl-N-[4-[(E)-2-[10-[(E)-2-phenylethenyl]anthracen-9-yl]ethenyl]phenyl]-N-[4-[(E)-2-phenylethenyl]phenyl]aniline
CID 59518329
4-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
4-ethyl-N-[4-[(E)-2-[4-(N-(4-ethylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylaniline
CID 59722336
N-phenyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-3-undecylaniline
CID 130356199
4-N-(4-butylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 163976726
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline?
The IUPAC name of 4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline (CID 22900144) is 4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline is CCCCc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccc(CCCC)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline?
The InChIKey is DTCJXKJSHQCGAR-OGGGYYITSA-N. The full InChI is InChI=1S/C54H52N2/c1-3-5-13-43-27-35-51(36-28-43)55(49-15-9-7-10-16-49)53-39-31-47(32-40-53)25-23-45-19-21-46(22-20-45)24-26-48-33-41-54(42-34-48)56(50-17-11-8-12-18-50)52-37-29-44(30-38-52)14-6-4-2/h7-12,15-42H,3-6,13-14H2,1-2H3/b25-23+,26-24+.
What are the key properties of 4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline?
4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline has a molecular weight of 729.02 g/mol, XLogP of 15.65, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 22900144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).