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

C53H50N4O2 — CID 101441891

About 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

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 (PubChem CID 101441891) has the molecular formula C53H50N4O2 and a molecular weight of 775.01 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 101441891
• Molecular Formula: C53H50N4O2
• Molecular Weight: 775.01 g/mol
• Exact Mass: 774.39
• IUPAC Name: 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
• SMILES: CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4nnc(-c5ccccc5)o4)cc3)ccc2-c2ccc(-c3ccc(-c4nnc(-c5ccccc5)o4)cc3)cc21
• InChI: InChI=1S/C53H50N4O2/c1-3-5-7-15-33-53(34-16-8-6-4-2)47-35-43(37-21-25-41(26-22-37)51-56-54-49(58-51)39-17-11-9-12-18-39)29-31-45(47)46-32-30-44(36-48(46)53)38-23-27-42(28-24-38)52-57-55-50(59-52)40-19-13-10-14-20-40/h9-14,17-32,35-36H,3-8,15-16,33-34H2,1-2H3
• InChIKey: CPXVSERNKHEFCH-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.01
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4nnc(-c5ccccc5)o4)cc3)ccc2-c2ccc(-c3ccc(-c4nnc(-c5ccccc5)o4)cc3)cc21.

What is the InChIKey of 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?

The InChIKey is CPXVSERNKHEFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50N4O2/c1-3-5-7-15-33-53(34-16-8-6-4-2)47-35-43(37-21-25-41(26-22-37)51-56-54-49(58-51)39-17-11-9-12-18-39)29-31-45(47)46-32-30-44(36-48(46)53)38-23-27-42(28-24-38)52-57-55-50(59-52)40-19-13-10-14-20-40/h9-14,17-32,35-36H,3-8,15-16,33-34H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 775.01 g/mol, XLogP of 14.66, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 101441891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).