3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene

C52H76S5 — CID 90162992

IUPAC3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene
SMILESCCCCCCCCc1ccsc1-c1cc(CCCCCCCC)c(-c2ccc(-c3sc(-c4sccc4CCCCCCCC)cc3CCCCCCCC)s2)s1
InChIInChI=1S/C52H76S5/c1-5-9-13-17-21-25-29-41-35-37-53-49(41)47-39-43(31-27-23-19-15-11-7-3)51(56-47)45-33-34-46(55-45)52-44(32-28-24-20-16-12-8-4)40-48(57-52)50-42(36-38-54-50)30-26-22-18-14-10-6-2/h33-40H,5-32H2,1-4H3
InChIKeyXYRQLESYKWWRNG-UHFFFAOYSA-N
MW861.51 g/mol
LogP20.27
Rot. Bonds32

About 3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene

3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene (PubChem CID 90162992) has the molecular formula C52H76S5 and a molecular weight of 861.51 g/mol. Its IUPAC name is 3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene
PubChem CID90162992
Molecular FormulaC52H76S5
Molecular Weight861.51 g/mol
Exact Mass860.46
IUPAC Name3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene
SMILESCCCCCCCCc1ccsc1-c1cc(CCCCCCCC)c(-c2ccc(-c3sc(-c4sccc4CCCCCCCC)cc3CCCCCCCC)s2)s1
InChIInChI=1S/C52H76S5/c1-5-9-13-17-21-25-29-41-35-37-53-49(41)47-39-43(31-27-23-19-15-11-7-3)51(56-47)45-33-34-46(55-45)52-44(32-28-24-20-16-12-8-4)40-48(57-52)50-42(36-38-54-50)30-26-22-18-14-10-6-2/h33-40H,5-32H2,1-4H3
InChIKeyXYRQLESYKWWRNG-UHFFFAOYSA-N
XLogP20.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.51
LogP ≤ 520.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene?
The IUPAC name of 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) is 3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene.
What is the SMILES notation for 3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene?
The canonical SMILES for 3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene is CCCCCCCCc1ccsc1-c1cc(CCCCCCCC)c(-c2ccc(-c3sc(-c4sccc4CCCCCCCC)cc3CCCCCCCC)s2)s1.
What is the InChIKey of 3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene?
The InChIKey is XYRQLESYKWWRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76S5/c1-5-9-13-17-21-25-29-41-35-37-53-49(41)47-39-43(31-27-23-19-15-11-7-3)51(56-47)45-33-34-46(55-45)52-44(32-28-24-20-16-12-8-4)40-48(57-52)50-42(36-38-54-50)30-26-22-18-14-10-6-2/h33-40H,5-32H2,1-4H3.
What are the key properties of 3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene?
3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene has a molecular weight of 861.51 g/mol, XLogP of 20.27, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-2-[5-[3-octyl-5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene is sourced from PubChem (CID 90162992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).