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

C72H90N2O — CID 58609302

IUPAC2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4nnc(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6ccccc6-7)cc5)o4)cc3)cc21
InChIInChI=1S/C72H90N2O/c1-5-9-13-17-21-29-49-71(50-30-22-18-14-10-6-2)65-35-27-25-33-61(65)63-47-45-59(53-67(63)71)55-37-41-57(42-38-55)69-73-74-70(75-69)58-43-39-56(40-44-58)60-46-48-64-62-34-26-28-36-66(62)72(68(64)54-60,51-31-23-19-15-11-7-3)52-32-24-20-16-12-8-4/h25-28,33-48,53-54H,5-24,29-32,49-52H2,1-4H3
InChIKeyBCLNEAZMJFUDGW-UHFFFAOYSA-N
MW999.52 g/mol
LogP22.27
Rot. Bonds32

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

2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 58609302) has the molecular formula C72H90N2O and a molecular weight of 999.52 g/mol. Its IUPAC name is 2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole
PubChem CID58609302
Molecular FormulaC72H90N2O
Molecular Weight999.52 g/mol
Exact Mass998.71
IUPAC Name2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4nnc(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6ccccc6-7)cc5)o4)cc3)cc21
InChIInChI=1S/C72H90N2O/c1-5-9-13-17-21-29-49-71(50-30-22-18-14-10-6-2)65-35-27-25-33-61(65)63-47-45-59(53-67(63)71)55-37-41-57(42-38-55)69-73-74-70(75-69)58-43-39-56(40-44-58)60-46-48-64-62-34-26-28-36-66(62)72(68(64)54-60,51-31-23-19-15-11-7-3)52-32-24-20-16-12-8-4/h25-28,33-48,53-54H,5-24,29-32,49-52H2,1-4H3
InChIKeyBCLNEAZMJFUDGW-UHFFFAOYSA-N
XLogP22.27
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.52
LogP ≤ 522.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 58961748
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
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
2-N-[7-[5-[7-[bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]amino]-9,9-dihexylfluoren-2-yl]-1,3,4-oxadiazol-2-yl]-9,9-dihexylfluoren-2-yl]-2-N-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-dihexyl-7-N,7-N-diphenylfluorene-2,7-diamine
CID 57384197
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-(2,7-dimethyl-9,9-dioctylfluoren-4-yl)-5-(9,9-dipropylfluoren-2-yl)-1,3,4-oxadiazole
CID 58671470
2-(4-tert-butylphenyl)-5-[4-[7-(7-carbazol-9-yl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]-1,3,4-oxadiazole
CID 102451900

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole (CID 58609302) is 2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4nnc(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6ccccc6-7)cc5)o4)cc3)cc21.
What is the InChIKey of 2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is BCLNEAZMJFUDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H90N2O/c1-5-9-13-17-21-29-49-71(50-30-22-18-14-10-6-2)65-35-27-25-33-61(65)63-47-45-59(53-67(63)71)55-37-41-57(42-38-55)69-73-74-70(75-69)58-43-39-56(40-44-58)60-46-48-64-62-34-26-28-36-66(62)72(68(64)54-60,51-31-23-19-15-11-7-3)52-32-24-20-16-12-8-4/h25-28,33-48,53-54H,5-24,29-32,49-52H2,1-4H3.
What are the key properties of 2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole?
2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 999.52 g/mol, XLogP of 22.27, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(9,9-dioctylfluoren-2-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 58609302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).