5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione

C29H13N5O8 — CID 100820812

About 5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione

5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 100820812) has the molecular formula C29H13N5O8 and a molecular weight of 559.45 g/mol. Its IUPAC name is 5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 100820812
• Molecular Formula: C29H13N5O8
• Molecular Weight: 559.45 g/mol
• Exact Mass: 559.08
• IUPAC Name: 5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1cccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)n1
• InChI: InChI=1S/C29H13N5O8/c35-26-18-6-1-4-14-10-16(33(39)40)12-20(24(14)18)28(37)31(26)22-8-3-9-23(30-22)32-27(36)19-7-2-5-15-11-17(34(41)42)13-21(25(15)19)29(32)38/h1-13H
• InChIKey: FUPASFCLEOONCC-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 173.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.45
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione (CID 100820812) is 5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1cccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)n1.

What is the InChIKey of 5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is FUPASFCLEOONCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H13N5O8/c35-26-18-6-1-4-14-10-16(33(39)40)12-20(24(14)18)28(37)31(26)22-8-3-9-23(30-22)32-27(36)19-7-2-5-15-11-17(34(41)42)13-21(25(15)19)29(32)38/h1-13H.

What are the key properties of 5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione?

5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 559.45 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 100820812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).