4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid

C34H20O8S2 — CID 170899498

IUPAC4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2sc3c(-c4ccc(C(=O)O)cc4)c(-c4ccc(C(=O)O)cc4)sc3c2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C34H20O8S2/c35-31(36)21-9-1-17(2-10-21)25-27(19-5-13-23(14-6-19)33(39)40)43-30-26(18-3-11-22(12-4-18)32(37)38)28(44-29(25)30)20-7-15-24(16-8-20)34(41)42/h1-16H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyJULQBVQOMFHLAJ-UHFFFAOYSA-N
MW620.66 g/mol
LogP8.42
Rot. Bonds8

About 4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid

4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid (PubChem CID 170899498) has the molecular formula C34H20O8S2 and a molecular weight of 620.66 g/mol. Its IUPAC name is 4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid
PubChem CID170899498
Molecular FormulaC34H20O8S2
Molecular Weight620.66 g/mol
Exact Mass620.06
IUPAC Name4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2sc3c(-c4ccc(C(=O)O)cc4)c(-c4ccc(C(=O)O)cc4)sc3c2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C34H20O8S2/c35-31(36)21-9-1-17(2-10-21)25-27(19-5-13-23(14-6-19)33(39)40)43-30-26(18-3-11-22(12-4-18)32(37)38)28(44-29(25)30)20-7-15-24(16-8-20)34(41)42/h1-16H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyJULQBVQOMFHLAJ-UHFFFAOYSA-N
XLogP8.42
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
CID 139147300
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CID 101494786
terephthalic acid
CID 160582437
4-[5-[5-(4-carboxyphenyl)thiophen-2-yl]thiophen-2-yl]benzoic acid
CID 53472843
4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 13351514
terephthalic acid;dihydrofluoride
CID 70485309
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
carbonic acid;2,3,4,5-tetraphenylthiophene
CID 23188696
4-(2,3,5-triphenylphenyl)benzoic acid
CID 101126682
silver;terephthalic acid;zinc
CID 88512761
zinc;oxygen(2-);terephthalic acid
CID 68542267

Frequently Asked Questions

What is the IUPAC name of 4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid?
The IUPAC name of 4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid (CID 170899498) is 4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid.
What is the SMILES notation for 4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid?
The canonical SMILES for 4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid is O=C(O)c1ccc(-c2sc3c(-c4ccc(C(=O)O)cc4)c(-c4ccc(C(=O)O)cc4)sc3c2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid?
The InChIKey is JULQBVQOMFHLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20O8S2/c35-31(36)21-9-1-17(2-10-21)25-27(19-5-13-23(14-6-19)33(39)40)43-30-26(18-3-11-22(12-4-18)32(37)38)28(44-29(25)30)20-7-15-24(16-8-20)34(41)42/h1-16H,(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid?
4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid has a molecular weight of 620.66 g/mol, XLogP of 8.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid is sourced from PubChem (CID 170899498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).