2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile

C75H47F6N3O9S2 — CID 58658212

About 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile

2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile (PubChem CID 58658212) has the molecular formula C75H47F6N3O9S2 and a molecular weight of 1312.33 g/mol. Its IUPAC name is 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile
• PubChem CID: 58658212
• Molecular Formula: C75H47F6N3O9S2
• Molecular Weight: 1312.33 g/mol
• Exact Mass: 1311.27
• IUPAC Name: 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile
• SMILES: Cc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(Oc6ccc(C7(c8ccc(Oc9cccc(C)c9C#N)cc8)c8ccccc8-c8ccccc87)cc6)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1S(=O)(=O)c1cccc(SOOO)c1
• InChI: InChI=1S/C75H47F6N3O9S2/c1-46-11-7-19-67(62(46)43-82)88-53-33-25-49(26-34-53)72(65-17-5-3-14-60(65)61-15-4-6-18-66(61)72)50-27-35-54(36-28-50)90-69-21-10-22-70(64(69)45-84)91-56-39-31-52(32-40-56)73(74(76,77)78,75(79,80)81)51-29-37-55(38-30-51)89-68-20-9-16-59(63(68)44-83)48-24-23-47(2)71(41-48)95(86,87)58-13-8-12-57(42-58)94-93-92-85/h3-42,85H,1-2H3
• InChIKey: DEXCNKFUIIYHJG-UHFFFAOYSA-N
• XLogP: 19.79
• TPSA: 181.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.33
LogP ≤ 5	19.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile?

The IUPAC name of 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile (CID 58658212) is 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile.

What is the SMILES notation for 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile?

The canonical SMILES for 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile is Cc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(Oc6ccc(C7(c8ccc(Oc9cccc(C)c9C#N)cc8)c8ccccc8-c8ccccc87)cc6)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1S(=O)(=O)c1cccc(SOOO)c1.

What is the InChIKey of 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile?

The InChIKey is DEXCNKFUIIYHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H47F6N3O9S2/c1-46-11-7-19-67(62(46)43-82)88-53-33-25-49(26-34-53)72(65-17-5-3-14-60(65)61-15-4-6-18-66(61)72)50-27-35-54(36-28-50)90-69-21-10-22-70(64(69)45-84)91-56-39-31-52(32-40-56)73(74(76,77)78,75(79,80)81)51-29-37-55(38-30-51)89-68-20-9-16-59(63(68)44-83)48-24-23-47(2)71(41-48)95(86,87)58-13-8-12-57(42-58)94-93-92-85/h3-42,85H,1-2H3.

What are the key properties of 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile?

2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile has a molecular weight of 1312.33 g/mol, XLogP of 19.79, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)phenyl]sulfonylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 58658212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).