2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole

C54H78N2O3S2 — CID 101398772

IUPAC2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCCCCCCCOc1cc(-c2sc(-c3cc(CCCCCCCC)cs3)cc2CCCCCCCC)c(OCCCCCCCC)cc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C54H78N2O3S2/c1-5-9-13-17-21-26-32-43-38-50(60-42-43)51-39-45(35-27-22-18-14-10-6-2)52(61-51)46-40-49(58-37-31-24-20-16-12-8-4)47(41-48(46)57-36-30-23-19-15-11-7-3)54-56-55-53(59-54)44-33-28-25-29-34-44/h25,28-29,33-34,38-42H,5-24,26-27,30-32,35-37H2,1-4H3
InChIKeyBONQNSFQYIOOQY-UHFFFAOYSA-N
MW867.36 g/mol
LogP18.15
Rot. Bonds34

About 2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole

2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 101398772) has the molecular formula C54H78N2O3S2 and a molecular weight of 867.36 g/mol. Its IUPAC name is 2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID101398772
Molecular FormulaC54H78N2O3S2
Molecular Weight867.36 g/mol
Exact Mass866.55
IUPAC Name2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCCCCCCCOc1cc(-c2sc(-c3cc(CCCCCCCC)cs3)cc2CCCCCCCC)c(OCCCCCCCC)cc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C54H78N2O3S2/c1-5-9-13-17-21-26-32-43-38-50(60-42-43)51-39-45(35-27-22-18-14-10-6-2)52(61-51)46-40-49(58-37-31-24-20-16-12-8-4)47(41-48(46)57-36-30-23-19-15-11-7-3)54-56-55-53(59-54)44-33-28-25-29-34-44/h25,28-29,33-34,38-42H,5-24,26-27,30-32,35-37H2,1-4H3
InChIKeyBONQNSFQYIOOQY-UHFFFAOYSA-N
XLogP18.15
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.36
LogP ≤ 518.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,5-dioctoxy-4-[3-octyl-5-[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 102180034
2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 101367535
3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene
CID 101104618
4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889
3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 59515123
3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene
CID 10818171
3-octyl-2-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene
CID 102479833
3-dodecyl-2-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-dodecylthiophen-2-yl)thiophene
CID 135005734
3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene
CID 11136835
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
2-(4-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 15868581
2-(4-butylphenyl)-5-[3-[5-(4-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 59935127

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole (CID 101398772) is 2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole is CCCCCCCCOc1cc(-c2sc(-c3cc(CCCCCCCC)cs3)cc2CCCCCCCC)c(OCCCCCCCC)cc1-c1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is BONQNSFQYIOOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78N2O3S2/c1-5-9-13-17-21-26-32-43-38-50(60-42-43)51-39-45(35-27-22-18-14-10-6-2)52(61-51)46-40-49(58-37-31-24-20-16-12-8-4)47(41-48(46)57-36-30-23-19-15-11-7-3)54-56-55-53(59-54)44-33-28-25-29-34-44/h25,28-29,33-34,38-42H,5-24,26-27,30-32,35-37H2,1-4H3.
What are the key properties of 2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?
2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 867.36 g/mol, XLogP of 18.15, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 101398772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).