2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene

C36H38S6 — CID 22251372

IUPAC2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene
SMILESCCCCCCc1sc(-c2sc(-c3cccs3)c(-c3cccs3)c2-c2cccs2)c(-c2cccs2)c1CCCCCC
InChIInChI=1S/C36H38S6/c1-3-5-7-9-15-25-26(16-10-8-6-4-2)41-35(31(25)27-17-11-21-37-27)36-33(29-19-13-23-39-29)32(28-18-12-22-38-28)34(42-36)30-20-14-24-40-30/h11-14,17-24H,3-10,15-16H2,1-2H3
InChIKeyXYSLDVDAXVSPHN-UHFFFAOYSA-N
MW663.10 g/mol
LogP14.64
Rot. Bonds15

About 2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene

2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene (PubChem CID 22251372) has the molecular formula C36H38S6 and a molecular weight of 663.10 g/mol. Its IUPAC name is 2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene
PubChem CID22251372
Molecular FormulaC36H38S6
Molecular Weight663.10 g/mol
Exact Mass662.13
IUPAC Name2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene
SMILESCCCCCCc1sc(-c2sc(-c3cccs3)c(-c3cccs3)c2-c2cccs2)c(-c2cccs2)c1CCCCCC
InChIInChI=1S/C36H38S6/c1-3-5-7-9-15-25-26(16-10-8-6-4-2)41-35(31(25)27-17-11-21-37-27)36-33(29-19-13-23-39-29)32(28-18-12-22-38-28)34(42-36)30-20-14-24-40-30/h11-14,17-24H,3-10,15-16H2,1-2H3
InChIKeyXYSLDVDAXVSPHN-UHFFFAOYSA-N
XLogP14.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.10
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene?
The IUPAC name of 2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene (CID 22251372) is 2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene.
What is the SMILES notation for 2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene?
The canonical SMILES for 2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene is CCCCCCc1sc(-c2sc(-c3cccs3)c(-c3cccs3)c2-c2cccs2)c(-c2cccs2)c1CCCCCC.
What is the InChIKey of 2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene?
The InChIKey is XYSLDVDAXVSPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38S6/c1-3-5-7-9-15-25-26(16-10-8-6-4-2)41-35(31(25)27-17-11-21-37-27)36-33(29-19-13-23-39-29)32(28-18-12-22-38-28)34(42-36)30-20-14-24-40-30/h11-14,17-24H,3-10,15-16H2,1-2H3.
What are the key properties of 2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene?
2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene has a molecular weight of 663.10 g/mol, XLogP of 14.64, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene is sourced from PubChem (CID 22251372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).