6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine

C44H62F5NO2SSi — CID 123891268

About 6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine

6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine (PubChem CID 123891268) has the molecular formula C44H62F5NO2SSi and a molecular weight of 792.13 g/mol. Its IUPAC name is 6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine.

Molecular Properties

• Compound Name: 6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine
• PubChem CID: 123891268
• Molecular Formula: C44H62F5NO2SSi
• Molecular Weight: 792.13 g/mol
• Exact Mass: 791.42
• IUPAC Name: 6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine
• SMILES: CCC(=C(c1ccc(OCCNCCCCCCSCCCC(F)(F)C(F)(F)F)cc1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)c1ccccc1
• InChI: InChI=1S/C44H62F5NO2SSi/c1-8-41(36-17-12-11-13-18-36)42(38-21-25-40(26-22-38)52-54(33(2)3,34(4)5)35(6)7)37-19-23-39(24-20-37)51-30-29-50-28-14-9-10-15-31-53-32-16-27-43(45,46)44(47,48)49/h11-13,17-26,33-35,50H,8-10,14-16,27-32H2,1-7H3
• InChIKey: FHZHHPGKMPCBIB-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.13
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine?

The IUPAC name of 6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine (CID 123891268) is 6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine.

What is the SMILES notation for 6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine?

The canonical SMILES for 6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine is CCC(=C(c1ccc(OCCNCCCCCCSCCCC(F)(F)C(F)(F)F)cc1)c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)c1ccccc1.

What is the InChIKey of 6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine?

The InChIKey is FHZHHPGKMPCBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62F5NO2SSi/c1-8-41(36-17-12-11-13-18-36)42(38-21-25-40(26-22-38)52-54(33(2)3,34(4)5)35(6)7)37-19-23-39(24-20-37)51-30-29-50-28-14-9-10-15-31-53-32-16-27-43(45,46)44(47,48)49/h11-13,17-26,33-35,50H,8-10,14-16,27-32H2,1-7H3.

What are the key properties of 6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine?

6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine has a molecular weight of 792.13 g/mol, XLogP of 13.85, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,4,5,5,5-pentafluoropentylsulfanyl)-N-[2-[4-[2-phenyl-1-[4-tri(propan-2-yl)silyloxyphenyl]but-1-enyl]phenoxy]ethyl]hexan-1-amine is sourced from PubChem (CID 123891268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).