2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene

C48H62S6 — CID 68961225

IUPAC2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene
SMILESCCCCCCc1csc(-c2c(-c3sc(CCCCCC)c(CCCCCC)c3-c3cccs3)sc(-c3cccs3)c2-c2cccs2)c1CCCCCC
InChIInChI=1S/C48H62S6/c1-5-9-13-17-24-35-34-52-45(36(35)25-18-14-10-6-2)44-43(40-29-22-32-50-40)46(41-30-23-33-51-41)54-48(44)47-42(39-28-21-31-49-39)37(26-19-15-11-7-3)38(53-47)27-20-16-12-8-4/h21-23,28-34H,5-20,24-27H2,1-4H3
InChIKeySPWGQKXCGDDCTE-UHFFFAOYSA-N
MW831.43 g/mol
LogP18.88
Rot. Bonds25

About 2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene

2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene (PubChem CID 68961225) has the molecular formula C48H62S6 and a molecular weight of 831.43 g/mol. Its IUPAC name is 2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene.

Molecular Properties

Compound Name2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene
PubChem CID68961225
Molecular FormulaC48H62S6
Molecular Weight831.43 g/mol
Exact Mass830.32
IUPAC Name2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene
SMILESCCCCCCc1csc(-c2c(-c3sc(CCCCCC)c(CCCCCC)c3-c3cccs3)sc(-c3cccs3)c2-c2cccs2)c1CCCCCC
InChIInChI=1S/C48H62S6/c1-5-9-13-17-24-35-34-52-45(36(35)25-18-14-10-6-2)44-43(40-29-22-32-50-40)46(41-30-23-33-51-41)54-48(44)47-42(39-28-21-31-49-39)37(26-19-15-11-7-3)38(53-47)27-20-16-12-8-4/h21-23,28-34H,5-20,24-27H2,1-4H3
InChIKeySPWGQKXCGDDCTE-UHFFFAOYSA-N
XLogP18.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.43
LogP ≤ 518.88
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-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene?
The IUPAC name of 2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene (CID 68961225) is 2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene.
What is the SMILES notation for 2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene?
The canonical SMILES for 2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene is CCCCCCc1csc(-c2c(-c3sc(CCCCCC)c(CCCCCC)c3-c3cccs3)sc(-c3cccs3)c2-c2cccs2)c1CCCCCC.
What is the InChIKey of 2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene?
The InChIKey is SPWGQKXCGDDCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62S6/c1-5-9-13-17-24-35-34-52-45(36(35)25-18-14-10-6-2)44-43(40-29-22-32-50-40)46(41-30-23-33-51-41)54-48(44)47-42(39-28-21-31-49-39)37(26-19-15-11-7-3)38(53-47)27-20-16-12-8-4/h21-23,28-34H,5-20,24-27H2,1-4H3.
What are the key properties of 2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene?
2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene has a molecular weight of 831.43 g/mol, XLogP of 18.88, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihexylthiophen-2-yl)-4,5-dithiophen-2-ylthiophen-2-yl]-4,5-dihexyl-3-thiophen-2-ylthiophene is sourced from PubChem (CID 68961225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).