(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate

C43H20F6N6O12 — CID 158642868

About (6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate

(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 158642868) has the molecular formula C43H20F6N6O12 and a molecular weight of 926.65 g/mol. Its IUPAC name is (6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: (6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 158642868
• Molecular Formula: C43H20F6N6O12
• Molecular Weight: 926.65 g/mol
• Exact Mass: 926.10
• IUPAC Name: (6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: O=C(Oc1ccc([N+](=O)[O-])nc1)c1ccc2c(c1)C(=O)N(c1ccc(C(c3ccc(N4C(=O)c5ccc(C(=O)Oc6ccc([N+](=O)[O-])nc6)cc5C4=O)cc3)(C(F)(F)F)C(F)(F)F)cc1)C2=O
• InChI: InChI=1S/C43H20F6N6O12/c44-42(45,46)41(43(47,48)49,23-3-7-25(8-4-23)52-35(56)29-13-1-21(17-31(29)37(52)58)39(60)66-27-11-15-33(50-19-27)54(62)63)24-5-9-26(10-6-24)53-36(57)30-14-2-22(18-32(30)38(53)59)40(61)67-28-12-16-34(51-20-28)55(64)65/h1-20H
• InChIKey: HEHDZVFKSJXHQC-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 239.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.65
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of (6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 158642868) is (6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for (6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for (6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate is O=C(Oc1ccc([N+](=O)[O-])nc1)c1ccc2c(c1)C(=O)N(c1ccc(C(c3ccc(N4C(=O)c5ccc(C(=O)Oc6ccc([N+](=O)[O-])nc6)cc5C4=O)cc3)(C(F)(F)F)C(F)(F)F)cc1)C2=O.

What is the InChIKey of (6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is HEHDZVFKSJXHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H20F6N6O12/c44-42(45,46)41(43(47,48)49,23-3-7-25(8-4-23)52-35(56)29-13-1-21(17-31(29)37(52)58)39(60)66-27-11-15-33(50-19-27)54(62)63)24-5-9-26(10-6-24)53-36(57)30-14-2-22(18-32(30)38(53)59)40(61)67-28-12-16-34(51-20-28)55(64)65/h1-20H.

What are the key properties of (6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

(6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 926.65 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6-nitro-3-pyridinyl) 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 158642868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).