4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline

C36H44N2 — CID 102049508

IUPAC4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
SMILESCCCCCCc1ccc(Nc2ccc(-c3ccc(Nc4ccc(CCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H44N2/c1-3-5-7-9-11-29-13-21-33(22-14-29)37-35-25-17-31(18-26-35)32-19-27-36(28-20-32)38-34-23-15-30(16-24-34)12-10-8-6-4-2/h13-28,37-38H,3-12H2,1-2H3
InChIKeyJFYDOBPZUYASSQ-UHFFFAOYSA-N
MW504.76 g/mol
LogP11.09
Rot. Bonds15

About 4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline

4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline (PubChem CID 102049508) has the molecular formula C36H44N2 and a molecular weight of 504.76 g/mol. Its IUPAC name is 4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline.

Molecular Properties

Compound Name4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
PubChem CID102049508
Molecular FormulaC36H44N2
Molecular Weight504.76 g/mol
Exact Mass504.35
IUPAC Name4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
SMILESCCCCCCc1ccc(Nc2ccc(-c3ccc(Nc4ccc(CCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H44N2/c1-3-5-7-9-11-29-13-21-33(22-14-29)37-35-25-17-31(18-26-35)32-19-27-36(28-20-32)38-34-23-15-30(16-24-34)12-10-8-6-4-2/h13-28,37-38H,3-12H2,1-2H3
InChIKeyJFYDOBPZUYASSQ-UHFFFAOYSA-N
XLogP11.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 511.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]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

4-(4-pentylphenyl)-N-[4-(4-pentylphenyl)phenyl]aniline
CID 70991869
4-butyl-N-[4-[4-[4-(4-butylanilino)phenyl]phenyl]phenyl]aniline
CID 69347655
4-methyl-N-(4-octylphenyl)aniline
CID 20625735
4-methyl-N-(4-nonylphenyl)aniline
CID 71021938
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-(4-hexylanilino)phenol
CID 101298409
3,5-didecyl-N-(4-decylphenyl)aniline
CID 102438287
4-(4-butylphenyl)-N-phenylaniline
CID 141426915
4-(4-decylanilino)phenol
CID 101298429
1-pentadecyl-4-phenylbenzene
CID 57166115
N-methyl-4-nonadecylaniline
CID 175903606
4-hexadecyl-N-methylaniline
CID 22361119

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline?
The IUPAC name of 4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline (CID 102049508) is 4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline.
What is the SMILES notation for 4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline?
The canonical SMILES for 4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline is CCCCCCc1ccc(Nc2ccc(-c3ccc(Nc4ccc(CCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline?
The InChIKey is JFYDOBPZUYASSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2/c1-3-5-7-9-11-29-13-21-33(22-14-29)37-35-25-17-31(18-26-35)32-19-27-36(28-20-32)38-34-23-15-30(16-24-34)12-10-8-6-4-2/h13-28,37-38H,3-12H2,1-2H3.
What are the key properties of 4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline?
4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline has a molecular weight of 504.76 g/mol, XLogP of 11.09, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline is sourced from PubChem (CID 102049508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).