5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline

C25H24N8O2 — CID 44531110

IUPAC5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc([N+](=O)[O-])c(N)c6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C25H24N8O2/c1-31-8-10-32(11-9-31)17-4-6-20-22(14-17)30-25(28-20)16-2-5-19-21(13-16)29-24(27-19)15-3-7-23(33(34)35)18(26)12-15/h2-7,12-14H,8-11,26H2,1H3,(H,27,29)(H,28,30)
InChIKeyKASUFKXQYSJFSG-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.02
Rot. Bonds4

About 5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline

5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline (PubChem CID 44531110) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline.

Molecular Properties

Compound Name5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline
PubChem CID44531110
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc([N+](=O)[O-])c(N)c6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C25H24N8O2/c1-31-8-10-32(11-9-31)17-4-6-20-22(14-17)30-25(28-20)16-2-5-19-21(13-16)29-24(27-19)15-3-7-23(33(34)35)18(26)12-15/h2-7,12-14H,8-11,26H2,1H3,(H,27,29)(H,28,30)
InChIKeyKASUFKXQYSJFSG-UHFFFAOYSA-N
XLogP4.02
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline?
The IUPAC name of 5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline (CID 44531110) is 5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline.
What is the SMILES notation for 5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline?
The canonical SMILES for 5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline is CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc([N+](=O)[O-])c(N)c6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of 5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline?
The InChIKey is KASUFKXQYSJFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2/c1-31-8-10-32(11-9-31)17-4-6-20-22(14-17)30-25(28-20)16-2-5-19-21(13-16)29-24(27-19)15-3-7-23(33(34)35)18(26)12-15/h2-7,12-14H,8-11,26H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline?
5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline has a molecular weight of 468.52 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-2-nitroaniline is sourced from PubChem (CID 44531110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).