4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline

C26H20N6 — CID 1365597

IUPAC4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
SMILESNc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(N)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C26H20N6/c27-19-7-1-15(2-8-19)25-29-21-11-5-17(13-23(21)31-25)18-6-12-22-24(14-18)32-26(30-22)16-3-9-20(28)10-4-16/h1-14H,27-28H2,(H,29,31)(H,30,32)
InChIKeyMTXGSGLDYXIXFF-UHFFFAOYSA-N
MW416.49 g/mol
LogP5.60
Rot. Bonds3

About 4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline

4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline (PubChem CID 1365597) has the molecular formula C26H20N6 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline.

Molecular Properties

Compound Name4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
PubChem CID1365597
Molecular FormulaC26H20N6
Molecular Weight416.49 g/mol
Exact Mass416.17
IUPAC Name4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
SMILESNc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(N)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C26H20N6/c27-19-7-1-15(2-8-19)25-29-21-11-5-17(13-23(21)31-25)18-6-12-22-24(14-18)32-26(30-22)16-3-9-20(28)10-4-16/h1-14H,27-28H2,(H,29,31)(H,30,32)
InChIKeyMTXGSGLDYXIXFF-UHFFFAOYSA-N
XLogP5.60
TPSA109.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Bendazol
CID 12132
2-Phenylbenzimidazole
CID 12855
2,2'-Di-4-pyridinyl-5,5'-bi-1H-benzimidazole
CID 16659285
Bis(5-amidino-2-benzimidazolyl)methane
CID 2387
1H-Benzimidazol-6-amine, 2-(4-aminophenyl)-
CID 24260
2-(4-Fluoro-phenyl)-1H-benzoimidazole
CID 101259
Ro 90-7501
CID 824226
Chitinase
CID 50921533
4-(1H-1,3-benzodiazol-2-yl)aniline
CID 345677
Luf-5962
CID 11617054
Hemi-Babim
CID 1282
2-(2-Methylphenyl)-1H-benzimidazole
CID 200946

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline?
The IUPAC name of 4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline (CID 1365597) is 4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline.
What is the SMILES notation for 4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline?
The canonical SMILES for 4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline is Nc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(N)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of 4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline?
The InChIKey is MTXGSGLDYXIXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6/c27-19-7-1-15(2-8-19)25-29-21-11-5-17(13-23(21)31-25)18-6-12-22-24(14-18)32-26(30-22)16-3-9-20(28)10-4-16/h1-14H,27-28H2,(H,29,31)(H,30,32).
What are the key properties of 4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline?
4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline has a molecular weight of 416.49 g/mol, XLogP of 5.60, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline is sourced from PubChem (CID 1365597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).