2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole

C87H92F12N2O — CID 140522964

About 2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole

2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 140522964) has the molecular formula C87H92F12N2O and a molecular weight of 1409.68 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole
• PubChem CID: 140522964
• Molecular Formula: C87H92F12N2O
• Molecular Weight: 1409.68 g/mol
• Exact Mass: 1408.70
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(F)cc(F)c3)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc(F)cc(C(F)(F)F)c6)ccc4-5)cc(-c4nnc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)o4)c3)cc21
• InChI: InChI=1S/C87H92F12N2O/c1-5-9-13-17-21-25-37-83(38-26-22-18-14-10-6-2)77-50-57(29-33-73(77)75-35-31-59(52-79(75)83)63-44-69(87(97,98)99)55-70(88)47-63)61-41-62(43-65(42-61)81-100-101-82(102-81)66-45-67(85(91,92)93)54-68(46-66)86(94,95)96)58-30-34-74-76-36-32-60(64-48-71(89)56-72(90)49-64)53-80(76)84(78(74)51-58,39-27-23-19-15-11-7-3)40-28-24-20-16-12-8-4/h29-36,41-56H,5-28,37-40H2,1-4H3
• InChIKey: UVJLCAVPXKIEPO-UHFFFAOYSA-N
• XLogP: 29.08
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1409.68
LogP ≤ 5	29.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole (CID 140522964) is 2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole is CCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(F)cc(F)c3)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc(F)cc(C(F)(F)F)c6)ccc4-5)cc(-c4nnc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)o4)c3)cc21.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole?

The InChIKey is UVJLCAVPXKIEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H92F12N2O/c1-5-9-13-17-21-25-37-83(38-26-22-18-14-10-6-2)77-50-57(29-33-73(77)75-35-31-59(52-79(75)83)63-44-69(87(97,98)99)55-70(88)47-63)61-41-62(43-65(42-61)81-100-101-82(102-81)66-45-67(85(91,92)93)54-68(46-66)86(94,95)96)58-30-34-74-76-36-32-60(64-48-71(89)56-72(90)49-64)53-80(76)84(78(74)51-58,39-27-23-19-15-11-7-3)40-28-24-20-16-12-8-4/h29-36,41-56H,5-28,37-40H2,1-4H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole?

2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 1409.68 g/mol, XLogP of 29.08, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 140522964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).