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

C40H20N6O13 — CID 158276799

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

(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 158276799) has the molecular formula C40H20N6O13 and a molecular weight of 792.63 g/mol. Its IUPAC name is (5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: (5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 158276799
• Molecular Formula: C40H20N6O13
• Molecular Weight: 792.63 g/mol
• Exact Mass: 792.11
• IUPAC Name: (5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: O=C(Oc1ccc([N+](=O)[O-])cn1)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(C(=O)Oc6ccc([N+](=O)[O-])cn6)cc5C4=O)cc3)cc1)C2=O
• InChI: InChI=1S/C40H20N6O13/c47-35-29-13-1-21(39(51)58-33-15-7-25(19-41-33)45(53)54)17-31(29)37(49)43(35)23-3-9-27(10-4-23)57-28-11-5-24(6-12-28)44-36(48)30-14-2-22(18-32(30)38(44)50)40(52)59-34-16-8-26(20-42-34)46(55)56/h1-20H
• InChIKey: RRHJHOQNAQLFJN-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 248.65 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.63
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of (5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 158276799) is (5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate.

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

The canonical SMILES for (5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cn1)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5ccc(C(=O)Oc6ccc([N+](=O)[O-])cn6)cc5C4=O)cc3)cc1)C2=O.

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

The InChIKey is RRHJHOQNAQLFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N6O13/c47-35-29-13-1-21(39(51)58-33-15-7-25(19-41-33)45(53)54)17-31(29)37(49)43(35)23-3-9-27(10-4-23)57-28-11-5-24(6-12-28)44-36(48)30-14-2-22(18-32(30)38(44)50)40(52)59-34-16-8-26(20-42-34)46(55)56/h1-20H.

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

(5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 792.63 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5-nitro-2-pyridinyl) 2-[4-[4-[5-[(5-nitro-2-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 158276799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).