(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate

C42H21F3N6O12 — CID 158861323

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

(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 158861323) has the molecular formula C42H21F3N6O12 and a molecular weight of 858.65 g/mol. Its IUPAC name is (5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: (5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 158861323
• Molecular Formula: C42H21F3N6O12
• Molecular Weight: 858.65 g/mol
• Exact Mass: 858.12
• IUPAC Name: (5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1cc(N2C(=O)c3ccc(C(=O)Oc4ccc([N+](=O)[O-])cn4)cc3C2=O)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc([N+](=O)[O-])cn4)cc3C2=O)cc1C(F)(F)F
• InChI: InChI=1S/C42H21F3N6O12/c1-20-14-23(48-36(52)29-8-2-21(15-31(29)38(48)54)40(56)62-34-12-6-25(18-46-34)50(58)59)4-10-27(20)28-11-5-24(17-33(28)42(43,44)45)49-37(53)30-9-3-22(16-32(30)39(49)55)41(57)63-35-13-7-26(19-47-35)51(60)61/h2-19H,1H3
• InChIKey: HKQNBWRIYITKLK-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 239.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.65
LogP ≤ 5	7.33
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 (5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of (5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 158861323) is (5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

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

The canonical SMILES for (5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1cc(N2C(=O)c3ccc(C(=O)Oc4ccc([N+](=O)[O-])cn4)cc3C2=O)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc([N+](=O)[O-])cn4)cc3C2=O)cc1C(F)(F)F.

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

The InChIKey is HKQNBWRIYITKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H21F3N6O12/c1-20-14-23(48-36(52)29-8-2-21(15-31(29)38(48)54)40(56)62-34-12-6-25(18-46-34)50(58)59)4-10-27(20)28-11-5-24(17-33(28)42(43,44)45)49-37(53)30-9-3-22(16-32(30)39(49)55)41(57)63-35-13-7-26(19-47-35)51(60)61/h2-19H,1H3.

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

(5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 858.65 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5-nitro-2-pyridinyl) 2-[3-methyl-4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 158861323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).