6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole

C20H12N6O4 — CID 11825524

IUPAC6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cccc(-c4nc5ccc([N+](=O)[O-])cc5[nH]4)c3)[nH]c2c1
InChIInChI=1S/C20H12N6O4/c27-25(28)13-4-6-15-17(9-13)23-19(21-15)11-2-1-3-12(8-11)20-22-16-7-5-14(26(29)30)10-18(16)24-20/h1-10H,(H,21,23)(H,22,24)
InChIKeyRYAQGPPVZZXSOJ-UHFFFAOYSA-N
MW400.35 g/mol
LogP4.59
Rot. Bonds4

About 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole

6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole (PubChem CID 11825524) has the molecular formula C20H12N6O4 and a molecular weight of 400.35 g/mol. Its IUPAC name is 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
PubChem CID11825524
Molecular FormulaC20H12N6O4
Molecular Weight400.35 g/mol
Exact Mass400.09
IUPAC Name6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cccc(-c4nc5ccc([N+](=O)[O-])cc5[nH]4)c3)[nH]c2c1
InChIInChI=1S/C20H12N6O4/c27-25(28)13-4-6-15-17(9-13)23-19(21-15)11-2-1-3-12(8-11)20-22-16-7-5-14(26(29)30)10-18(16)24-20/h1-10H,(H,21,23)(H,22,24)
InChIKeyRYAQGPPVZZXSOJ-UHFFFAOYSA-N
XLogP4.59
TPSA143.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole?
The IUPAC name of 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole (CID 11825524) is 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(-c3cccc(-c4nc5ccc([N+](=O)[O-])cc5[nH]4)c3)[nH]c2c1.
What is the InChIKey of 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole?
The InChIKey is RYAQGPPVZZXSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N6O4/c27-25(28)13-4-6-15-17(9-13)23-19(21-15)11-2-1-3-12(8-11)20-22-16-7-5-14(26(29)30)10-18(16)24-20/h1-10H,(H,21,23)(H,22,24).
What are the key properties of 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole?
6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole has a molecular weight of 400.35 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 11825524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).