2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole

C80H106N2O2 — CID 58961748

IUPAC2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c3)o2)cc1
InChIInChI=1S/C80H106N2O2/c1-6-11-16-21-26-35-52-79(53-36-27-22-17-12-7-2)73-42-33-31-40-69(73)71-50-46-63(60-75(71)79)65-57-66(59-67(58-65)78-82-81-77(84-78)62-44-48-68(49-45-62)83-56-39-30-25-20-15-10-5)64-47-51-72-70-41-32-34-43-74(70)80(76(72)61-64,54-37-28-23-18-13-8-3)55-38-29-24-19-14-9-4/h31-34,40-51,57-61H,6-30,35-39,52-56H2,1-5H3
InChIKeyIJGISIWUPDBAOI-UHFFFAOYSA-N
MW1127.74 g/mol
LogP25.01
Rot. Bonds40

About 2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole

2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole (PubChem CID 58961748) has the molecular formula C80H106N2O2 and a molecular weight of 1127.74 g/mol. Its IUPAC name is 2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
PubChem CID58961748
Molecular FormulaC80H106N2O2
Molecular Weight1127.74 g/mol
Exact Mass1126.83
IUPAC Name2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c3)o2)cc1
InChIInChI=1S/C80H106N2O2/c1-6-11-16-21-26-35-52-79(53-36-27-22-17-12-7-2)73-42-33-31-40-69(73)71-50-46-63(60-75(71)79)65-57-66(59-67(58-65)78-82-81-77(84-78)62-44-48-68(49-45-62)83-56-39-30-25-20-15-10-5)64-47-51-72-70-41-32-34-43-74(70)80(76(72)61-64,54-37-28-23-18-13-8-3)55-38-29-24-19-14-9-4/h31-34,40-51,57-61H,6-30,35-39,52-56H2,1-5H3
InChIKeyIJGISIWUPDBAOI-UHFFFAOYSA-N
XLogP25.01
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.74
LogP ≤ 525.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole
CID 58609302
2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101384590
2-[4-[9,9-dihexyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101441891
2-[5-(9,9-dioctyl-7-phenylfluoren-2-yl)-2-[7-[7-[7-(9,9-dioctyl-7-phenylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 21042257
2-[2-[2-[2-[3-[9,9-bis[2-[2-(2-hydroxyethoxy)ethyl]phenyl]fluoren-2-yl]-5-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-9-[2-[2-(2-hydroxyethoxy)ethyl]phenyl]fluoren-9-yl]phenyl]ethoxy]ethanol
CID 87780185
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-[9,9-dihexyl-7-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)fluoren-2-yl]-5-naphthalen-1-yl-1,3,4-oxadiazole
CID 58755769
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole (CID 58961748) is 2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole is CCCCCCCCOc1ccc(-c2nnc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c3)o2)cc1.
What is the InChIKey of 2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is IJGISIWUPDBAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H106N2O2/c1-6-11-16-21-26-35-52-79(53-36-27-22-17-12-7-2)73-42-33-31-40-69(73)71-50-46-63(60-75(71)79)65-57-66(59-67(58-65)78-82-81-77(84-78)62-44-48-68(49-45-62)83-56-39-30-25-20-15-10-5)64-47-51-72-70-41-32-34-43-74(70)80(76(72)61-64,54-37-28-23-18-13-8-3)55-38-29-24-19-14-9-4/h31-34,40-51,57-61H,6-30,35-39,52-56H2,1-5H3.
What are the key properties of 2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?
2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 1127.74 g/mol, XLogP of 25.01, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 58961748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).