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

C78H47F12N3O7S — CID 58658224

About 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]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-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile (PubChem CID 58658224) has the molecular formula C78H47F12N3O7S and a molecular weight of 1398.29 g/mol. Its IUPAC name is 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]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-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile
• PubChem CID: 58658224
• Molecular Formula: C78H47F12N3O7S
• Molecular Weight: 1398.29 g/mol
• Exact Mass: 1397.29
• IUPAC Name: 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]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(c1cccc(SOOO)c1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C78H47F12N3O7S/c1-46-11-7-19-68(62(46)43-91)95-54-33-25-49(26-34-54)72(65-17-5-3-14-60(65)61-15-4-6-18-66(61)72)50-27-35-55(36-28-50)97-70-21-10-22-71(64(70)45-93)98-57-39-31-52(32-40-57)73(75(79,80)81,76(82,83)84)51-29-37-56(38-30-51)96-69-20-9-16-59(63(69)44-92)48-24-23-47(2)67(41-48)74(77(85,86)87,78(88,89)90)53-12-8-13-58(42-53)101-100-99-94/h3-42,94H,1-2H3
• InChIKey: FVRCMTLPAQVJNV-UHFFFAOYSA-N
• XLogP: 22.37
• TPSA: 146.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1398.29
LogP ≤ 5	22.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]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-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenoxy]phenyl]fluoren-9-yl]phenoxy]-6-methylbenzonitrile (CID 58658224) is 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]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-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]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-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]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(c1cccc(SOOO)c1)(C(F)(F)F)C(F)(F)F.

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

The InChIKey is FVRCMTLPAQVJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H47F12N3O7S/c1-46-11-7-19-68(62(46)43-91)95-54-33-25-49(26-34-54)72(65-17-5-3-14-60(65)61-15-4-6-18-66(61)72)50-27-35-55(36-28-50)97-70-21-10-22-71(64(70)45-93)98-57-39-31-52(32-40-57)73(75(79,80)81,76(82,83)84)51-29-37-56(38-30-51)96-69-20-9-16-59(63(69)44-92)48-24-23-47(2)67(41-48)74(77(85,86)87,78(88,89)90)53-12-8-13-58(42-53)101-100-99-94/h3-42,94H,1-2H3.

What are the key properties of 2-[4-[9-[4-[2-cyano-3-[4-[2-[4-[2-cyano-3-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]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-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]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 1398.29 g/mol, XLogP of 22.37, 18 rotatable bonds, 1 hydrogen bond donors, and 11 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-[3-[1,1,1,3,3,3-hexafluoro-2-[3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-4-methylphenyl]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 58658224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).