4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline

C36H49NS3 — CID 142697064

IUPAC4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline
SMILESCCCCCCc1cc(-c2sc(-c3sccc3CCCCCC)cc2CCCCCC)sc1-c1ccc(N)cc1
InChIInChI=1S/C36H49NS3/c1-4-7-10-13-16-27-23-24-38-35(27)32-26-30(18-15-12-9-6-3)36(40-32)33-25-29(17-14-11-8-5-2)34(39-33)28-19-21-31(37)22-20-28/h19-26H,4-18,37H2,1-3H3
InChIKeyONXMFCVPWUFSCA-UHFFFAOYSA-N
MW592.00 g/mol
LogP12.82
Rot. Bonds18

About 4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline

4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline (PubChem CID 142697064) has the molecular formula C36H49NS3 and a molecular weight of 592.00 g/mol. Its IUPAC name is 4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline.

Molecular Properties

Compound Name4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline
PubChem CID142697064
Molecular FormulaC36H49NS3
Molecular Weight592.00 g/mol
Exact Mass591.30
IUPAC Name4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline
SMILESCCCCCCc1cc(-c2sc(-c3sccc3CCCCCC)cc2CCCCCC)sc1-c1ccc(N)cc1
InChIInChI=1S/C36H49NS3/c1-4-7-10-13-16-27-23-24-38-35(27)32-26-30(18-15-12-9-6-3)36(40-32)33-25-29(17-14-11-8-5-2)34(39-33)28-19-21-31(37)22-20-28/h19-26H,4-18,37H2,1-3H3
InChIKeyONXMFCVPWUFSCA-UHFFFAOYSA-N
XLogP12.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.00
LogP ≤ 512.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline with MolForge

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Launch Full Analysis

Related Compounds

3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-2-[5-[5-[5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophene
CID 58159360
3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene
CID 10818171
5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-2-[5-[5-[5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophene;hydrofluoride
CID 157282675
3-octyl-2-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene
CID 102479833
3-dodecyl-2-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-dodecylthiophen-2-yl)thiophene
CID 135005734
[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phosphonic acid
CID 59428860
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 59515123
ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate
CID 171591072
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559

Frequently Asked Questions

What is the IUPAC name of 4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline?
The IUPAC name of 4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline (CID 142697064) is 4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline.
What is the SMILES notation for 4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline?
The canonical SMILES for 4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline is CCCCCCc1cc(-c2sc(-c3sccc3CCCCCC)cc2CCCCCC)sc1-c1ccc(N)cc1.
What is the InChIKey of 4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline?
The InChIKey is ONXMFCVPWUFSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49NS3/c1-4-7-10-13-16-27-23-24-38-35(27)32-26-30(18-15-12-9-6-3)36(40-32)33-25-29(17-14-11-8-5-2)34(39-33)28-19-21-31(37)22-20-28/h19-26H,4-18,37H2,1-3H3.
What are the key properties of 4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline?
4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline has a molecular weight of 592.00 g/mol, XLogP of 12.82, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline is sourced from PubChem (CID 142697064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).