5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid

C47H47NO2S4 — CID 101136994

IUPAC5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCCCCCCc1ccc(-c2ccc(N(c3ccc(-c4ccc(CCCCCC)s4)cc3)c3ccc(-c4ccc(-c5ccc(C(=O)O)s5)s4)cc3)cc2)s1
InChIInChI=1S/C47H47NO2S4/c1-3-5-7-9-11-39-25-27-41(51-39)33-13-19-36(20-14-33)48(37-21-15-34(16-22-37)42-28-26-40(52-42)12-10-8-6-4-2)38-23-17-35(18-24-38)43-29-30-44(53-43)45-31-32-46(54-45)47(49)50/h13-32H,3-12H2,1-2H3,(H,49,50)
InChIKeyDDBMGBPXXGOHHV-UHFFFAOYSA-N
MW786.17 g/mol
LogP16.01
Rot. Bonds18

About 5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid

5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid (PubChem CID 101136994) has the molecular formula C47H47NO2S4 and a molecular weight of 786.17 g/mol. Its IUPAC name is 5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
PubChem CID101136994
Molecular FormulaC47H47NO2S4
Molecular Weight786.17 g/mol
Exact Mass785.25
IUPAC Name5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCCCCCCc1ccc(-c2ccc(N(c3ccc(-c4ccc(CCCCCC)s4)cc3)c3ccc(-c4ccc(-c5ccc(C(=O)O)s5)s4)cc3)cc2)s1
InChIInChI=1S/C47H47NO2S4/c1-3-5-7-9-11-39-25-27-41(51-39)33-13-19-36(20-14-33)48(37-21-15-34(16-22-37)42-28-26-40(52-42)12-10-8-6-4-2)38-23-17-35(18-24-38)43-29-30-44(53-43)45-31-32-46(54-45)47(49)50/h13-32H,3-12H2,1-2H3,(H,49,50)
InChIKeyDDBMGBPXXGOHHV-UHFFFAOYSA-N
XLogP16.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.17
LogP ≤ 516.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid 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

N-(4-tert-butylphenyl)-4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]-N-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]aniline
CID 58825538
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline
CID 102383573
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478
2-hexyl-5-[5-[5-[5-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 72567089
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
2,5-bis(5-hexylthiophen-2-yl)terephthalic acid
CID 67094583
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate
CID 101498885
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 59629062

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid (CID 101136994) is 5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid is CCCCCCc1ccc(-c2ccc(N(c3ccc(-c4ccc(CCCCCC)s4)cc3)c3ccc(-c4ccc(-c5ccc(C(=O)O)s5)s4)cc3)cc2)s1.
What is the InChIKey of 5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid?
The InChIKey is DDBMGBPXXGOHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47NO2S4/c1-3-5-7-9-11-39-25-27-41(51-39)33-13-19-36(20-14-33)48(37-21-15-34(16-22-37)42-28-26-40(52-42)12-10-8-6-4-2)38-23-17-35(18-24-38)43-29-30-44(53-43)45-31-32-46(54-45)47(49)50/h13-32H,3-12H2,1-2H3,(H,49,50).
What are the key properties of 5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid?
5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid has a molecular weight of 786.17 g/mol, XLogP of 16.01, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 101136994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).