4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline

C41H54N2 — CID 22920456

IUPAC4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline
SMILESCCCCCC(c1ccc(N)cc1)c1ccc(CCCCCc2ccc(C(CCCCC)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C41H54N2/c1-3-5-8-14-40(36-24-28-38(42)29-25-36)34-20-16-32(17-21-34)12-10-7-11-13-33-18-22-35(23-19-33)41(15-9-6-4-2)37-26-30-39(43)31-27-37/h16-31,40-41H,3-15,42-43H2,1-2H3
InChIKeyYXRVTXISWFNWQC-UHFFFAOYSA-N
MW574.90 g/mol
LogP11.23
Rot. Bonds18

About 4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline

4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline (PubChem CID 22920456) has the molecular formula C41H54N2 and a molecular weight of 574.90 g/mol. Its IUPAC name is 4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline.

Molecular Properties

Compound Name4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline
PubChem CID22920456
Molecular FormulaC41H54N2
Molecular Weight574.90 g/mol
Exact Mass574.43
IUPAC Name4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline
SMILESCCCCCC(c1ccc(N)cc1)c1ccc(CCCCCc2ccc(C(CCCCC)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C41H54N2/c1-3-5-8-14-40(36-24-28-38(42)29-25-36)34-20-16-32(17-21-34)12-10-7-11-13-33-18-22-35(23-19-33)41(15-9-6-4-2)37-26-30-39(43)31-27-37/h16-31,40-41H,3-15,42-43H2,1-2H3
InChIKeyYXRVTXISWFNWQC-UHFFFAOYSA-N
XLogP11.23
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.90
LogP ≤ 511.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline
CID 22921067
4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline
CID 22921197
4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline
CID 22919132
4-[1-[4-[9-[4-[1-(4-aminophenyl)undecyl]phenyl]nonyl]phenyl]undecyl]aniline
CID 22919480
4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline
CID 22920846
4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline
CID 22919313
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
4-[1-[4-[15-[4-[1-(4-aminophenyl)butyl]phenyl]pentadecyl]phenyl]butyl]aniline
CID 22919336
4-[1-(4-ethylphenyl)heptyl]aniline
CID 67687231
4-[1-[4-[1-[4-[1-(4-aminophenyl)decyl]phenyl]pentyl]phenyl]decyl]aniline
CID 22919999
4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]decyl]phenyl]pentyl]aniline
CID 22920190
4-[1-[4-[1-[4-[1-(4-aminophenyl)propyl]phenyl]decyl]phenyl]propyl]aniline
CID 22919612

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline?
The IUPAC name of 4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline (CID 22920456) is 4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline.
What is the SMILES notation for 4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline?
The canonical SMILES for 4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline is CCCCCC(c1ccc(N)cc1)c1ccc(CCCCCc2ccc(C(CCCCC)c3ccc(N)cc3)cc2)cc1.
What is the InChIKey of 4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline?
The InChIKey is YXRVTXISWFNWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2/c1-3-5-8-14-40(36-24-28-38(42)29-25-36)34-20-16-32(17-21-34)12-10-7-11-13-33-18-22-35(23-19-33)41(15-9-6-4-2)37-26-30-39(43)31-27-37/h16-31,40-41H,3-15,42-43H2,1-2H3.
What are the key properties of 4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline?
4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline has a molecular weight of 574.90 g/mol, XLogP of 11.23, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline is sourced from PubChem (CID 22920456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).