4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane

C52H60N2O2S — CID 158284565

About 4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane

4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane (PubChem CID 158284565) has the molecular formula C52H60N2O2S and a molecular weight of 777.13 g/mol. Its IUPAC name is 4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane.

Molecular Properties

• Compound Name: 4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane
• PubChem CID: 158284565
• Molecular Formula: C52H60N2O2S
• Molecular Weight: 777.13 g/mol
• Exact Mass: 776.44
• IUPAC Name: 4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane
• SMILES: C.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C4CO4)cc3)ccc2-c2ccc(-c3ccc(-c4ccc(C5CO5)cc4)c4nsnc34)cc21
• InChI: InChI=1S/C51H56N2O2S.CH4/c1-3-5-7-9-11-13-29-51(30-14-12-10-8-6-4-2)45-31-39(35-15-19-37(20-16-35)47-33-54-47)23-25-43(45)44-26-24-40(32-46(44)51)42-28-27-41(49-50(42)53-56-52-49)36-17-21-38(22-18-36)48-34-55-48;/h15-28,31-32,47-48H,3-14,29-30,33-34H2,1-2H3;1H4
• InChIKey: GKPSYABSXIEBAW-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 50.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.13
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane?

The IUPAC name of 4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane (CID 158284565) is 4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane.

What is the SMILES notation for 4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane?

The canonical SMILES for 4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane is C.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C4CO4)cc3)ccc2-c2ccc(-c3ccc(-c4ccc(C5CO5)cc4)c4nsnc34)cc21.

What is the InChIKey of 4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane?

The InChIKey is GKPSYABSXIEBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56N2O2S.CH4/c1-3-5-7-9-11-13-29-51(30-14-12-10-8-6-4-2)45-31-39(35-15-19-37(20-16-35)47-33-54-47)23-25-43(45)44-26-24-40(32-46(44)51)42-28-27-41(49-50(42)53-56-52-49)36-17-21-38(22-18-36)48-34-55-48;/h15-28,31-32,47-48H,3-14,29-30,33-34H2,1-2H3;1H4.

What are the key properties of 4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane?

4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane has a molecular weight of 777.13 g/mol, XLogP of 15.24, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9,9-dioctyl-7-[4-(oxiran-2-yl)phenyl]fluoren-2-yl]-7-[4-(oxiran-2-yl)phenyl]-2,1,3-benzothiadiazole;methane is sourced from PubChem (CID 158284565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).