4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline

C46H44N2S — CID 59850661

IUPAC4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline
SMILESCCCCc1ccc(N(c2ccc(/C=C/c3ccc(N4c5ccccc5Sc5ccccc54)cc3)cc2)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C46H44N2S/c1-3-5-11-35-19-27-39(28-20-35)47(40-29-21-36(22-30-40)12-6-4-2)41-31-23-37(24-32-41)17-18-38-25-33-42(34-26-38)48-43-13-7-9-15-45(43)49-46-16-10-8-14-44(46)48/h7-10,13-34H,3-6,11-12H2,1-2H3/b18-17+
InChIKeyLNXYBRAMAOZTBR-ISLYRVAYSA-N
MW656.94 g/mol
LogP13.95
Rot. Bonds12

About 4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline

4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline (PubChem CID 59850661) has the molecular formula C46H44N2S and a molecular weight of 656.94 g/mol. Its IUPAC name is 4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline.

Molecular Properties

Compound Name4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline
PubChem CID59850661
Molecular FormulaC46H44N2S
Molecular Weight656.94 g/mol
Exact Mass656.32
IUPAC Name4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline
SMILESCCCCc1ccc(N(c2ccc(/C=C/c3ccc(N4c5ccccc5Sc5ccccc54)cc3)cc2)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C46H44N2S/c1-3-5-11-35-19-27-39(28-20-35)47(40-29-21-36(22-30-40)12-6-4-2)41-31-23-37(24-32-41)17-18-38-25-33-42(34-26-38)48-43-13-7-9-15-45(43)49-46-16-10-8-14-44(46)48/h7-10,13-34H,3-6,11-12H2,1-2H3/b18-17+
InChIKeyLNXYBRAMAOZTBR-ISLYRVAYSA-N
XLogP13.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.94
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]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

10-(4-butylphenyl)phenothiazine
CID 22381652
4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 22900144
N,N-diethyl-4-phenothiazin-10-ylaniline
CID 86145082
4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 76558986
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
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-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 134259379
N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethyl]aniline
CID 76639574
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298
N-phenyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-3-undecylaniline
CID 130356199
4-octadecyl-N,N-diphenylaniline
CID 162035815
4-hexyl-N,N-diphenylaniline
CID 20525221

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline?
The IUPAC name of 4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline (CID 59850661) is 4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline.
What is the SMILES notation for 4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline?
The canonical SMILES for 4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline is CCCCc1ccc(N(c2ccc(/C=C/c3ccc(N4c5ccccc5Sc5ccccc54)cc3)cc2)c2ccc(CCCC)cc2)cc1.
What is the InChIKey of 4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline?
The InChIKey is LNXYBRAMAOZTBR-ISLYRVAYSA-N. The full InChI is InChI=1S/C46H44N2S/c1-3-5-11-35-19-27-39(28-20-35)47(40-29-21-36(22-30-40)12-6-4-2)41-31-23-37(24-32-41)17-18-38-25-33-42(34-26-38)48-43-13-7-9-15-45(43)49-46-16-10-8-14-44(46)48/h7-10,13-34H,3-6,11-12H2,1-2H3/b18-17+.
What are the key properties of 4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline?
4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline has a molecular weight of 656.94 g/mol, XLogP of 13.95, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(4-butylphenyl)-N-[4-[(E)-2-(4-phenothiazin-10-ylphenyl)ethenyl]phenyl]aniline is sourced from PubChem (CID 59850661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).