2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole

C39H40Br2N2O2 — CID 101384590

About 2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole

2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 101384590) has the molecular formula C39H40Br2N2O2 and a molecular weight of 728.57 g/mol. Its IUPAC name is 2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole
• PubChem CID: 101384590
• Molecular Formula: C39H40Br2N2O2
• Molecular Weight: 728.57 g/mol
• Exact Mass: 726.15
• IUPAC Name: 2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole
• SMILES: CCCCCCC1(CCCCCCOc2ccc(-c3nnc(-c4ccccc4)o3)cc2)c2cc(Br)ccc2-c2ccc(Br)cc21
• InChI: InChI=1S/C39H40Br2N2O2/c1-2-3-4-10-23-39(35-26-30(40)17-21-33(35)34-22-18-31(41)27-36(34)39)24-11-5-6-12-25-44-32-19-15-29(16-20-32)38-43-42-37(45-38)28-13-8-7-9-14-28/h7-9,13-22,26-27H,2-6,10-12,23-25H2,1H3
• InChIKey: RMWHXQAODHIXDX-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 48.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.57
LogP ≤ 5	12.19
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-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole?

The IUPAC name of 2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole (CID 101384590) is 2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole.

What is the SMILES notation for 2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole?

The canonical SMILES for 2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole is CCCCCCC1(CCCCCCOc2ccc(-c3nnc(-c4ccccc4)o3)cc2)c2cc(Br)ccc2-c2ccc(Br)cc21.

What is the InChIKey of 2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole?

The InChIKey is RMWHXQAODHIXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Br2N2O2/c1-2-3-4-10-23-39(35-26-30(40)17-21-33(35)34-22-18-31(41)27-36(34)39)24-11-5-6-12-25-44-32-19-15-29(16-20-32)38-43-42-37(45-38)28-13-8-7-9-14-28/h7-9,13-22,26-27H,2-6,10-12,23-25H2,1H3.

What are the key properties of 2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole?

2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 728.57 g/mol, XLogP of 12.19, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(2,7-dibromo-9-hexylfluoren-9-yl)hexoxy]phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 101384590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).