7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid

C66H34F14N2O11S2 — CID 58769548

About 7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid

7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid (PubChem CID 58769548) has the molecular formula C66H34F14N2O11S2 and a molecular weight of 1361.11 g/mol. Its IUPAC name is 7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid
• PubChem CID: 58769548
• Molecular Formula: C66H34F14N2O11S2
• Molecular Weight: 1361.11 g/mol
• Exact Mass: 1360.14
• IUPAC Name: 7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid
• SMILES: COc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(C(c4ccc(Oc5cccc(-c6ccc(-c7cccc(C)c7C#N)c(C(=O)c7cccc(Oc8ccc9cc(S(=O)(=O)O)cc(S(=O)(=O)O)c9c8)c7)c6)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C66H34F14N2O11S2/c1-31-6-3-10-43(47(31)29-81)44-23-13-33(26-46(44)61(83)34-7-4-8-39(24-34)91-40-18-12-32-25-41(94(84,85)86)28-50(45(32)27-40)95(87,88)89)42-9-5-11-49(48(42)30-82)92-37-19-14-35(15-20-37)64(65(75,76)77,66(78,79)80)36-16-21-38(22-17-36)93-63-59(73)55(69)52(56(70)60(63)74)51-53(67)57(71)62(90-2)58(72)54(51)68/h3-28H,1-2H3,(H,84,85,86)(H,87,88,89)
• InChIKey: GAUZWKSCEKRIRU-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 210.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.11
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid?

The IUPAC name of 7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid (CID 58769548) is 7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid is COc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(C(c4ccc(Oc5cccc(-c6ccc(-c7cccc(C)c7C#N)c(C(=O)c7cccc(Oc8ccc9cc(S(=O)(=O)O)cc(S(=O)(=O)O)c9c8)c7)c6)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c(F)c2F)c(F)c1F.

What is the InChIKey of 7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid?

The InChIKey is GAUZWKSCEKRIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H34F14N2O11S2/c1-31-6-3-10-43(47(31)29-81)44-23-13-33(26-46(44)61(83)34-7-4-8-39(24-34)91-40-18-12-32-25-41(94(84,85)86)28-50(45(32)27-40)95(87,88)89)42-9-5-11-49(48(42)30-82)92-37-19-14-35(15-20-37)64(65(75,76)77,66(78,79)80)36-16-21-38(22-17-36)93-63-59(73)55(69)52(56(70)60(63)74)51-53(67)57(71)62(90-2)58(72)54(51)68/h3-28H,1-2H3,(H,84,85,86)(H,87,88,89).

What are the key properties of 7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid?

7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid has a molecular weight of 1361.11 g/mol, XLogP of 17.53, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[5-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2-(2-cyano-3-methylphenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 58769548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).