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

C76H47F6N3O8S — CID 21062514

About 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]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)benzoyl]phenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile (PubChem CID 21062514) has the molecular formula C76H47F6N3O8S and a molecular weight of 1276.28 g/mol. Its IUPAC name is 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]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)benzoyl]phenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile
• PubChem CID: 21062514
• Molecular Formula: C76H47F6N3O8S
• Molecular Weight: 1276.28 g/mol
• Exact Mass: 1275.30
• IUPAC Name: 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]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)cc1C(=O)c1cccc(SOOO)c1
• InChI: InChI=1S/C76H47F6N3O8S/c1-46-11-7-19-68(63(46)43-83)88-54-33-25-50(26-34-54)73(66-17-5-3-14-60(66)61-15-4-6-18-67(61)73)51-27-35-55(36-28-51)90-70-21-10-22-71(65(70)45-85)91-57-39-31-53(32-40-57)74(75(77,78)79,76(80,81)82)52-29-37-56(38-30-52)89-69-20-9-16-59(64(69)44-84)48-24-23-47(2)62(42-48)72(86)49-12-8-13-58(41-49)94-93-92-87/h3-42,87H,1-2H3
• InChIKey: FEERHWVPRILYQX-UHFFFAOYSA-N
• XLogP: 20.19
• TPSA: 164.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.28
LogP ≤ 5	20.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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)benzoyl]phenyl]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)benzoyl]phenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile (CID 21062514) is 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]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)benzoyl]phenyl]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)benzoyl]phenyl]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)cc1C(=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)benzoyl]phenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile?

The InChIKey is FEERHWVPRILYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H47F6N3O8S/c1-46-11-7-19-68(63(46)43-83)88-54-33-25-50(26-34-54)73(66-17-5-3-14-60(66)61-15-4-6-18-67(61)73)51-27-35-55(36-28-51)90-70-21-10-22-71(65(70)45-85)91-57-39-31-53(32-40-57)74(75(77,78)79,76(80,81)82)52-29-37-56(38-30-52)89-69-20-9-16-59(64(69)44-84)48-24-23-47(2)62(42-48)72(86)49-12-8-13-58(41-49)94-93-92-87/h3-42,87H,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)benzoyl]phenyl]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)benzoyl]phenyl]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 1276.28 g/mol, XLogP of 20.19, 18 rotatable bonds, 1 hydrogen bond donors, and 12 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)benzoyl]phenyl]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 21062514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).