1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine

C58H54F2N2OS — CID 67754874

About 1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine

1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine (PubChem CID 67754874) has the molecular formula C58H54F2N2OS and a molecular weight of 865.15 g/mol. Its IUPAC name is 1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine.

Molecular Properties

• Compound Name: 1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
• PubChem CID: 67754874
• Molecular Formula: C58H54F2N2OS
• Molecular Weight: 865.15 g/mol
• Exact Mass: 864.39
• IUPAC Name: 1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
• SMILES: O=S(c1ccc(F)cc1CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccc(F)cc1CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
• InChI: InChI=1S/C58H54F2N2OS/c59-49-25-27-55(47(39-49)15-9-33-61-35-29-45(30-36-61)57-51-17-5-1-11-41(51)21-22-42-12-2-6-18-52(42)57)64(63)56-28-26-50(60)40-48(56)16-10-34-62-37-31-46(32-38-62)58-53-19-7-3-13-43(53)23-24-44-14-4-8-20-54(44)58/h1-8,11-14,17-28,39-40H,9-10,15-16,29-38H2
• InChIKey: BDVYJZBOAHVBGR-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.15
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine?

The IUPAC name of 1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine (CID 67754874) is 1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine.

What is the SMILES notation for 1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine?

The canonical SMILES for 1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine is O=S(c1ccc(F)cc1CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccc(F)cc1CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.

What is the InChIKey of 1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine?

The InChIKey is BDVYJZBOAHVBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54F2N2OS/c59-49-25-27-55(47(39-49)15-9-33-61-35-29-45(30-36-61)57-51-17-5-1-11-41(51)21-22-42-12-2-6-18-52(42)57)64(63)56-28-26-50(60)40-48(56)16-10-34-62-37-31-46(32-38-62)58-53-19-7-3-13-43(53)23-24-44-14-4-8-20-54(44)58/h1-8,11-14,17-28,39-40H,9-10,15-16,29-38H2.

What are the key properties of 1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine?

1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine has a molecular weight of 865.15 g/mol, XLogP of 13.16, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-fluoro-2-[4-fluoro-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]phenyl]sulfinylphenyl]propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine is sourced from PubChem (CID 67754874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).