4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid

C32H32O6P2S6 — CID 22634626

IUPAC4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid
SMILESO=P(O)(O)CCCCc1sc(-c2sc(-c3cccs3)c(-c3cccs3)c2-c2cccs2)c(-c2cccs2)c1CCCCP(=O)(O)O
InChIInChI=1S/C32H32O6P2S6/c33-39(34,35)15-3-1-9-21-22(10-2-4-16-40(36,37)38)45-31(27(21)23-11-5-17-41-23)32-29(25-13-7-19-43-25)28(24-12-6-18-42-24)30(46-32)26-14-8-20-44-26/h5-8,11-14,17-20H,1-4,9-10,15-16H2,(H2,33,34,35)(H2,36,37,38)
InChIKeyKQHWZGBGZDMQHQ-UHFFFAOYSA-N
MW766.95 g/mol
LogP11.39
Rot. Bonds15

About 4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid

4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid (PubChem CID 22634626) has the molecular formula C32H32O6P2S6 and a molecular weight of 766.95 g/mol. Its IUPAC name is 4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid.

Molecular Properties

Compound Name4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid
PubChem CID22634626
Molecular FormulaC32H32O6P2S6
Molecular Weight766.95 g/mol
Exact Mass766.00
IUPAC Name4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid
SMILESO=P(O)(O)CCCCc1sc(-c2sc(-c3cccs3)c(-c3cccs3)c2-c2cccs2)c(-c2cccs2)c1CCCCP(=O)(O)O
InChIInChI=1S/C32H32O6P2S6/c33-39(34,35)15-3-1-9-21-22(10-2-4-16-40(36,37)38)45-31(27(21)23-11-5-17-41-23)32-29(25-13-7-19-43-25)28(24-12-6-18-42-24)30(46-32)26-14-8-20-44-26/h5-8,11-14,17-20H,1-4,9-10,15-16H2,(H2,33,34,35)(H2,36,37,38)
InChIKeyKQHWZGBGZDMQHQ-UHFFFAOYSA-N
XLogP11.39
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.95
LogP ≤ 511.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-Dodecyl-5-[4-dodecyl-5-[5-[5-(3-dodecyl-2-thienyl)-2-thienyl]-2-thienyl]-2-thienyl]-2-[5-[5-(3-dodecyl-2-thienyl)-2-thienyl]-2-thienyl]thiophene
CID 389752
3,4-Dibutyl-2-[4-[3,4-dibutyl-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]buta-1,3-diynyl]-5-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophene
CID 21673791
2,3,4,5-Tetrathiophenyl-thiophene
CID 14967105
Dodecithiophene
CID 15216166
2,3,4-Trithiophen-2-yl-5-(3-thiophen-2-ylthiophen-2-yl)thiophene
CID 18755891
2,3-Dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene
CID 22251372
2-(3,4-Dithiophen-2-ylthiophen-2-yl)-3,4,5-trithiophen-2-ylthiophene
CID 53729836
2,3,4-Trithiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene
CID 54358216
2-[3-(3,4-Dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene
CID 68961225
Quaterthiophenediphosphonic acid
CID 88462993
3-Octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene
CID 90162992
Octithiophene
CID 129655132

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid?
The IUPAC name of 4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid (CID 22634626) is 4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid.
What is the SMILES notation for 4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid?
The canonical SMILES for 4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid is O=P(O)(O)CCCCc1sc(-c2sc(-c3cccs3)c(-c3cccs3)c2-c2cccs2)c(-c2cccs2)c1CCCCP(=O)(O)O.
What is the InChIKey of 4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid?
The InChIKey is KQHWZGBGZDMQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O6P2S6/c33-39(34,35)15-3-1-9-21-22(10-2-4-16-40(36,37)38)45-31(27(21)23-11-5-17-41-23)32-29(25-13-7-19-43-25)28(24-12-6-18-42-24)30(46-32)26-14-8-20-44-26/h5-8,11-14,17-20H,1-4,9-10,15-16H2,(H2,33,34,35)(H2,36,37,38).
What are the key properties of 4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid?
4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid has a molecular weight of 766.95 g/mol, XLogP of 11.39, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-phosphonobutyl)-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophen-3-yl]butylphosphonic acid is sourced from PubChem (CID 22634626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).