6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C32H41F6NOS — CID 88547159

About 6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 88547159) has the molecular formula C32H41F6NOS and a molecular weight of 601.74 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 88547159
• Molecular Formula: C32H41F6NOS
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.28
• IUPAC Name: 6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: CC(CCSCCCC(F)(F)C(F)(F)F)NCCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21
• InChI: InChI=1S/C32H41F6NOS/c1-23(17-21-41-20-7-18-31(34,35)32(36,37)38)39-19-5-3-2-4-9-30-28(24-11-13-26(33)14-12-24)10-6-8-25-22-27(40)15-16-29(25)30/h11-16,22-23,39-40H,2-10,17-21H2,1H3
• InChIKey: CPMPXWNZZZCDOQ-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 88547159) is 6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CC(CCSCCCC(F)(F)C(F)(F)F)NCCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21.

What is the InChIKey of 6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is CPMPXWNZZZCDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F6NOS/c1-23(17-21-41-20-7-18-31(34,35)32(36,37)38)39-19-5-3-2-4-9-30-28(24-11-13-26(33)14-12-24)10-6-8-25-22-27(40)15-16-29(25)30/h11-16,22-23,39-40H,2-10,17-21H2,1H3.

What are the key properties of 6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 601.74 g/mol, XLogP of 9.81, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-5-[6-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butan-2-ylamino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 88547159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).