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

C86H118N4O4S4 — CID 102180034

IUPAC2-[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
SMILESCCCCCCCCOc1cc(-c2sc(-c3cc(CCCCCCCC)c(-c4cc(CCCCCCCC)c(-c5cc(CCCCCCCC)cs5)s4)s3)cc2CCCCCCCC)c(OCCCCCCCC)cc1-c1nnc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)o1
InChIInChI=1S/C86H118N4O4S4/c1-7-13-19-25-31-38-46-65-58-78(95-64-65)81-71(51-41-34-28-22-16-10-4)61-79(98-81)82-70(50-40-33-27-21-15-9-3)60-77(97-82)76-59-69(49-39-32-26-20-14-8-2)80(96-76)72-62-75(92-57-45-36-30-24-18-12-6)73(63-74(72)91-56-44-35-29-23-17-11-5)86-90-89-85(94-86)68-54-52-67(53-55-68)84-88-87-83(93-84)66-47-42-37-43-48-66/h37,42-43,47-48,52-55,58-64H,7-36,38-41,44-46,49-51,56-57H2,1-6H3
InChIKeyRLJYTEIISKNLHF-UHFFFAOYSA-N
MW1400.18 g/mol
LogP29.13
Rot. Bonds52

About 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

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 (PubChem CID 102180034) has the molecular formula C86H118N4O4S4 and a molecular weight of 1400.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID102180034
Molecular FormulaC86H118N4O4S4
Molecular Weight1400.18 g/mol
Exact Mass1398.80
IUPAC Name2-[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
SMILESCCCCCCCCOc1cc(-c2sc(-c3cc(CCCCCCCC)c(-c4cc(CCCCCCCC)c(-c5cc(CCCCCCCC)cs5)s4)s3)cc2CCCCCCCC)c(OCCCCCCCC)cc1-c1nnc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)o1
InChIInChI=1S/C86H118N4O4S4/c1-7-13-19-25-31-38-46-65-58-78(95-64-65)81-71(51-41-34-28-22-16-10-4)61-79(98-81)82-70(50-40-33-27-21-15-9-3)60-77(97-82)76-59-69(49-39-32-26-20-14-8-2)80(96-76)72-62-75(92-57-45-36-30-24-18-12-6)73(63-74(72)91-56-44-35-29-23-17-11-5)86-90-89-85(94-86)68-54-52-67(53-55-68)84-88-87-83(93-84)66-47-42-37-43-48-66/h37,42-43,47-48,52-55,58-64H,7-36,38-41,44-46,49-51,56-57H2,1-6H3
InChIKeyRLJYTEIISKNLHF-UHFFFAOYSA-N
XLogP29.13
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds52
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001400.18
LogP ≤ 529.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[2,5-dioctoxy-4-[3-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101398772
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-(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
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
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
2-(4-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 15868581
3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCOc1cc(-c2sc(-c3cc(CCCCCCCC)c(-c4cc(CCCCCCCC)c(-c5cc(CCCCCCCC)cs5)s4)s3)cc2CCCCCCCC)c(OCCCCCCCC)cc1-c1nnc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)o1.
What is the InChIKey of 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?
The InChIKey is RLJYTEIISKNLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H118N4O4S4/c1-7-13-19-25-31-38-46-65-58-78(95-64-65)81-71(51-41-34-28-22-16-10-4)61-79(98-81)82-70(50-40-33-27-21-15-9-3)60-77(97-82)76-59-69(49-39-32-26-20-14-8-2)80(96-76)72-62-75(92-57-45-36-30-24-18-12-6)73(63-74(72)91-56-44-35-29-23-17-11-5)86-90-89-85(94-86)68-54-52-67(53-55-68)84-88-87-83(93-84)66-47-42-37-43-48-66/h37,42-43,47-48,52-55,58-64H,7-36,38-41,44-46,49-51,56-57H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1400.18 g/mol, XLogP of 29.13, 52 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102180034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).