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

C41H22N6O12 — CID 158967048

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

(6-nitro-3-pyridinyl) 2-[4-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 158967048) has the molecular formula C41H22N6O12 and a molecular weight of 790.66 g/mol. Its IUPAC name is (6-nitro-3-pyridinyl) 2-[4-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: (6-nitro-3-pyridinyl) 2-[4-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 158967048
• Molecular Formula: C41H22N6O12
• Molecular Weight: 790.66 g/mol
• Exact Mass: 790.13
• IUPAC Name: (6-nitro-3-pyridinyl) 2-[4-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: O=C(Oc1ccc([N+](=O)[O-])nc1)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)c5ccc(C(=O)Oc6ccc([N+](=O)[O-])nc6)cc5C4=O)cc3)cc1)C2=O
• InChI: InChI=1S/C41H22N6O12/c48-36-30-13-5-24(40(52)58-28-11-15-34(42-20-28)46(54)55)18-32(30)38(50)44(36)26-7-1-22(2-8-26)17-23-3-9-27(10-4-23)45-37(49)31-14-6-25(19-33(31)39(45)51)41(53)59-29-12-16-35(43-21-29)47(56)57/h1-16,18-21H,17H2
• InChIKey: RUDVRZCJOLIQKE-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 239.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.66
LogP ≤ 5	5.92
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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of (6-nitro-3-pyridinyl) 2-[4-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 158967048) is (6-nitro-3-pyridinyl) 2-[4-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

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

The canonical SMILES for (6-nitro-3-pyridinyl) 2-[4-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate is O=C(Oc1ccc([N+](=O)[O-])nc1)c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)c5ccc(C(=O)Oc6ccc([N+](=O)[O-])nc6)cc5C4=O)cc3)cc1)C2=O.

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

The InChIKey is RUDVRZCJOLIQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N6O12/c48-36-30-13-5-24(40(52)58-28-11-15-34(42-20-28)46(54)55)18-32(30)38(50)44(36)26-7-1-22(2-8-26)17-23-3-9-27(10-4-23)45-37(49)31-14-6-25(19-33(31)39(45)51)41(53)59-29-12-16-35(43-21-29)47(56)57/h1-16,18-21H,17H2.

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

(6-nitro-3-pyridinyl) 2-[4-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 790.66 g/mol, XLogP of 5.92, 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-[[4-[5-[(6-nitro-3-pyridinyl)oxycarbonyl]-1,3-dioxoisoindol-2-yl]phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 158967048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).