bis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid

C34H20O8S7 — CID 158329283

IUPACbis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCc1cc(-c2ccc(-c3cccs3)s2)sc1-c1ccc(-c2sc(-c3ccc(-c4ccc(C(=O)O)s4)s3)cc2CC(=O)O)s1.O=C=O.O=C=O
InChIInChI=1S/C32H20O4S7.2CO2/c1-16-13-27(22-6-4-19(38-22)18-3-2-12-37-18)42-30(16)24-9-10-25(41-24)31-17(15-29(33)34)14-28(43-31)23-7-5-20(39-23)21-8-11-26(40-21)32(35)36;2*2-1-3/h2-14H,15H2,1H3,(H,33,34)(H,35,36);;
InChIKeyGPUNYFGPANPNCA-UHFFFAOYSA-N
MW781.00 g/mol
LogP10.59
Rot. Bonds9

About bis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid

bis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid (PubChem CID 158329283) has the molecular formula C34H20O8S7 and a molecular weight of 781.00 g/mol. Its IUPAC name is bis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Namebis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
PubChem CID158329283
Molecular FormulaC34H20O8S7
Molecular Weight781.00 g/mol
Exact Mass779.92
IUPAC Namebis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
SMILESCc1cc(-c2ccc(-c3cccs3)s2)sc1-c1ccc(-c2sc(-c3ccc(-c4ccc(C(=O)O)s4)s3)cc2CC(=O)O)s1.O=C=O.O=C=O
InChIInChI=1S/C32H20O4S7.2CO2/c1-16-13-27(22-6-4-19(38-22)18-3-2-12-37-18)42-30(16)24-9-10-25(41-24)31-17(15-29(33)34)14-28(43-31)23-7-5-20(39-23)21-8-11-26(40-21)32(35)36;2*2-1-3/h2-14H,15H2,1H3,(H,33,34)(H,35,36);;
InChIKeyGPUNYFGPANPNCA-UHFFFAOYSA-N
XLogP10.59
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze bis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of bis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid (CID 158329283) is bis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for bis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for bis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid is Cc1cc(-c2ccc(-c3cccs3)s2)sc1-c1ccc(-c2sc(-c3ccc(-c4ccc(C(=O)O)s4)s3)cc2CC(=O)O)s1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid?
The InChIKey is GPUNYFGPANPNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20O4S7.2CO2/c1-16-13-27(22-6-4-19(38-22)18-3-2-12-37-18)42-30(16)24-9-10-25(41-24)31-17(15-29(33)34)14-28(43-31)23-7-5-20(39-23)21-8-11-26(40-21)32(35)36;2*2-1-3/h2-14H,15H2,1H3,(H,33,34)(H,35,36);;.
What are the key properties of bis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid?
bis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid has a molecular weight of 781.00 g/mol, XLogP of 10.59, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);5-[5-[4-(carboxymethyl)-5-[5-[3-methyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 158329283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).