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

C80H89N3O — CID 102451900

About 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

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 (PubChem CID 102451900) has the molecular formula C80H89N3O and a molecular weight of 1108.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 102451900
• Molecular Formula: C80H89N3O
• Molecular Weight: 1108.61 g/mol
• Exact Mass: 1107.70
• IUPAC Name: 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
• SMILES: CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-n5c6ccccc6c6ccccc65)ccc3-4)cc21
• InChI: InChI=1S/C80H89N3O/c1-8-12-16-24-48-79(49-25-17-13-9-2)70-52-59(56-32-34-57(35-33-56)76-81-82-77(84-76)58-36-41-62(42-37-58)78(5,6)7)38-44-64(70)65-45-39-60(53-71(65)79)61-40-46-66-67-47-43-63(83-74-30-22-20-28-68(74)69-29-21-23-31-75(69)83)55-73(67)80(72(66)54-61,50-26-18-14-10-3)51-27-19-15-11-4/h20-23,28-47,52-55H,8-19,24-27,48-51H2,1-7H3
• InChIKey: ONCJLRUNSZTIFH-UHFFFAOYSA-N
• XLogP: 23.55
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.61
LogP ≤ 5	23.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-n5c6ccccc6c6ccccc65)ccc3-4)cc21.

What is the InChIKey of 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?

The InChIKey is ONCJLRUNSZTIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H89N3O/c1-8-12-16-24-48-79(49-25-17-13-9-2)70-52-59(56-32-34-57(35-33-56)76-81-82-77(84-76)58-36-41-62(42-37-58)78(5,6)7)38-44-64(70)65-45-39-60(53-71(65)79)61-40-46-66-67-47-43-63(83-74-30-22-20-28-68(74)69-29-21-23-31-75(69)83)55-73(67)80(72(66)54-61,50-26-18-14-10-3)51-27-19-15-11-4/h20-23,28-47,52-55H,8-19,24-27,48-51H2,1-7H3.

What are the key properties of 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?

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 has a molecular weight of 1108.61 g/mol, XLogP of 23.55, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 102451900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).