2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol

C27H10F12N2O8 — CID 11125416

About 2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol

2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol (PubChem CID 11125416) has the molecular formula C27H10F12N2O8 and a molecular weight of 718.36 g/mol. Its IUPAC name is 2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol.

Molecular Properties

• Compound Name: 2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol
• PubChem CID: 11125416
• Molecular Formula: C27H10F12N2O8
• Molecular Weight: 718.36 g/mol
• Exact Mass: 718.02
• IUPAC Name: 2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol
• SMILES: O=[N+]([O-])c1c(O)c(F)c(Oc2ccc(C(c3ccc(Oc4c(F)c(O)c([N+](=O)[O-])c(F)c4F)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(F)c1F
• InChI: InChI=1S/C27H10F12N2O8/c28-13-15(30)23(17(32)21(42)19(13)40(44)45)48-11-5-1-9(2-6-11)25(26(34,35)36,27(37,38)39)10-3-7-12(8-4-10)49-24-16(31)14(29)20(41(46)47)22(43)18(24)33/h1-8,42-43H
• InChIKey: VNOSOQVWMQJNGY-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 145.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.36
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol?

The IUPAC name of 2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol (CID 11125416) is 2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol.

What is the SMILES notation for 2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol?

The canonical SMILES for 2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol is O=[N+]([O-])c1c(O)c(F)c(Oc2ccc(C(c3ccc(Oc4c(F)c(O)c([N+](=O)[O-])c(F)c4F)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(F)c1F.

What is the InChIKey of 2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol?

The InChIKey is VNOSOQVWMQJNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H10F12N2O8/c28-13-15(30)23(17(32)21(42)19(13)40(44)45)48-11-5-1-9(2-6-11)25(26(34,35)36,27(37,38)39)10-3-7-12(8-4-10)49-24-16(31)14(29)20(41(46)47)22(43)18(24)33/h1-8,42-43H.

What are the key properties of 2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol?

2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol has a molecular weight of 718.36 g/mol, XLogP of 8.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,5-trifluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2,3,6-trifluoro-5-hydroxy-4-nitrophenoxy)phenyl]propan-2-yl]phenoxy]-6-nitrophenol is sourced from PubChem (CID 11125416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).