6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole

C18H16N6O4 — CID 605460

IUPAC6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(CCCCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1
InChIInChI=1S/C18H16N6O4/c25-23(26)11-5-7-13-15(9-11)21-17(19-13)3-1-2-4-18-20-14-8-6-12(24(27)28)10-16(14)22-18/h5-10H,1-4H2,(H,19,21)(H,20,22)
InChIKeyWHFWYIBXGBGXFO-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.82
Rot. Bonds7

About 6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole

6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole (PubChem CID 605460) has the molecular formula C18H16N6O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is 6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole
PubChem CID605460
Molecular FormulaC18H16N6O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(CCCCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1
InChIInChI=1S/C18H16N6O4/c25-23(26)11-5-7-13-15(9-11)21-17(19-13)3-1-2-4-18-20-14-8-6-12(24(27)28)10-16(14)22-18/h5-10H,1-4H2,(H,19,21)(H,20,22)
InChIKeyWHFWYIBXGBGXFO-UHFFFAOYSA-N
XLogP3.82
TPSA143.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole?
The IUPAC name of 6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole (CID 605460) is 6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(CCCCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1.
What is the InChIKey of 6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole?
The InChIKey is WHFWYIBXGBGXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4/c25-23(26)11-5-7-13-15(9-11)21-17(19-13)3-1-2-4-18-20-14-8-6-12(24(27)28)10-16(14)22-18/h5-10H,1-4H2,(H,19,21)(H,20,22).
What are the key properties of 6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole?
6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole has a molecular weight of 380.36 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[4-(6-nitro-1H-benzimidazol-2-yl)butyl]-1H-benzimidazole is sourced from PubChem (CID 605460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).