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

C27H22N6 — CID 1160282

IUPAC4-[6-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]aniline
SMILESNc1ccc(-c2nc3ccc(Cc4ccc5nc(-c6ccc(N)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C27H22N6/c28-20-7-3-18(4-8-20)26-30-22-11-1-16(14-24(22)32-26)13-17-2-12-23-25(15-17)33-27(31-23)19-5-9-21(29)10-6-19/h1-12,14-15H,13,28-29H2,(H,30,32)(H,31,33)
InChIKeySCUWNIHBUXBXKG-UHFFFAOYSA-N
MW430.52 g/mol
LogP5.53
Rot. Bonds4

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

4-[6-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]aniline (PubChem CID 1160282) has the molecular formula C27H22N6 and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[6-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]aniline.

Molecular Properties

Compound Name4-[6-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]aniline
PubChem CID1160282
Molecular FormulaC27H22N6
Molecular Weight430.52 g/mol
Exact Mass430.19
IUPAC Name4-[6-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]aniline
SMILESNc1ccc(-c2nc3ccc(Cc4ccc5nc(-c6ccc(N)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C27H22N6/c28-20-7-3-18(4-8-20)26-30-22-11-1-16(14-24(22)32-26)13-17-2-12-23-25(15-17)33-27(31-23)19-5-9-21(29)10-6-19/h1-12,14-15H,13,28-29H2,(H,30,32)(H,31,33)
InChIKeySCUWNIHBUXBXKG-UHFFFAOYSA-N
XLogP5.53
TPSA109.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]aniline?
The IUPAC name of 4-[6-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]aniline (CID 1160282) is 4-[6-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]aniline.
What is the SMILES notation for 4-[6-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]aniline?
The canonical SMILES for 4-[6-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]aniline is Nc1ccc(-c2nc3ccc(Cc4ccc5nc(-c6ccc(N)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of 4-[6-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]aniline?
The InChIKey is SCUWNIHBUXBXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6/c28-20-7-3-18(4-8-20)26-30-22-11-1-16(14-24(22)32-26)13-17-2-12-23-25(15-17)33-27(31-23)19-5-9-21(29)10-6-19/h1-12,14-15H,13,28-29H2,(H,30,32)(H,31,33).
What are the key properties of 4-[6-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]aniline?
4-[6-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]methyl]-1H-benzimidazol-2-yl]aniline has a molecular weight of 430.52 g/mol, XLogP of 5.53, 4 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]methyl]-1H-benzimidazol-2-yl]aniline is sourced from PubChem (CID 1160282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).