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

C26H20N6 — CID 4644404

IUPAC3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
SMILESNc1cccc(-c2nc3ccc(-c4ccc5nc(-c6cccc(N)c6)[nH]c5c4)cc3[nH]2)c1
InChIInChI=1S/C26H20N6/c27-19-5-1-3-17(11-19)25-29-21-9-7-15(13-23(21)31-25)16-8-10-22-24(14-16)32-26(30-22)18-4-2-6-20(28)12-18/h1-14H,27-28H2,(H,29,31)(H,30,32)
InChIKeyQROWVLFOWUYBIG-UHFFFAOYSA-N
MW416.49 g/mol
LogP5.60
Rot. Bonds3

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

3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline (PubChem CID 4644404) has the molecular formula C26H20N6 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline.

Molecular Properties

Compound Name3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
PubChem CID4644404
Molecular FormulaC26H20N6
Molecular Weight416.49 g/mol
Exact Mass416.17
IUPAC Name3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
SMILESNc1cccc(-c2nc3ccc(-c4ccc5nc(-c6cccc(N)c6)[nH]c5c4)cc3[nH]2)c1
InChIInChI=1S/C26H20N6/c27-19-5-1-3-17(11-19)25-29-21-9-7-15(13-23(21)31-25)16-8-10-22-24(14-16)32-26(30-22)18-4-2-6-20(28)12-18/h1-14H,27-28H2,(H,29,31)(H,30,32)
InChIKeyQROWVLFOWUYBIG-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

3-(6-methoxy-1H-benzimidazol-2-yl)aniline
CID 754001
3-(6-ethyl-1H-benzimidazol-2-yl)aniline
CID 80502947
2-[4-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazol-5-amine
CID 3091495
4-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine
CID 59071986
2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
CID 23085660
3-(6-amino-1H-benzimidazol-2-yl)benzonitrile
CID 24707129
6-bromo-2-(3-bromophenyl)-1H-benzimidazole
CID 64722123
3-[[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]aniline
CID 44524923
4-(6-amino-1H-benzimidazol-2-yl)phenol
CID 763218
4-(6-amino-1H-benzimidazol-2-yl)phenol dichloride
CID 135987130
2-(1H-indol-6-yl)-6-(6-phenyl-1H-benzimidazol-2-yl)-1H-benzimidazole
CID 10048048
ethane;bis(2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole);bis(2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole)
CID 158043672

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline?
The IUPAC name of 3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline (CID 4644404) is 3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline.
What is the SMILES notation for 3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline?
The canonical SMILES for 3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline is Nc1cccc(-c2nc3ccc(-c4ccc5nc(-c6cccc(N)c6)[nH]c5c4)cc3[nH]2)c1.
What is the InChIKey of 3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline?
The InChIKey is QROWVLFOWUYBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6/c27-19-5-1-3-17(11-19)25-29-21-9-7-15(13-23(21)31-25)16-8-10-22-24(14-16)32-26(30-22)18-4-2-6-20(28)12-18/h1-14H,27-28H2,(H,29,31)(H,30,32).
What are the key properties of 3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline?
3-[6-[2-(3-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 3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline is sourced from PubChem (CID 4644404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).