1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline

C26H23IN6 — CID 159783352

IUPAC1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline
SMILESNc1cccc(-n2cnc3ccccc32)c1.Nc1cccc(I)c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C13H11N3.C7H6N2.C6H6IN/c14-10-4-3-5-11(8-10)16-9-15-12-6-1-2-7-13(12)16;1-2-4-7-6(3-1)8-5-9-7;7-5-2-1-3-6(8)4-5/h1-9H,14H2;1-5H,(H,8,9);1-4H,8H2
InChIKeyNHQHVTPHYZNKHR-UHFFFAOYSA-N
MW546.42 g/mol
LogP6.04
Rot. Bonds1

About 1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline

1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline (PubChem CID 159783352) has the molecular formula C26H23IN6 and a molecular weight of 546.42 g/mol. Its IUPAC name is 1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline.

Molecular Properties

Compound Name1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline
PubChem CID159783352
Molecular FormulaC26H23IN6
Molecular Weight546.42 g/mol
Exact Mass546.10
IUPAC Name1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline
SMILESNc1cccc(-n2cnc3ccccc32)c1.Nc1cccc(I)c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C13H11N3.C7H6N2.C6H6IN/c14-10-4-3-5-11(8-10)16-9-15-12-6-1-2-7-13(12)16;1-2-4-7-6(3-1)8-5-9-7;7-5-2-1-3-6(8)4-5/h1-9H,14H2;1-5H,(H,8,9);1-4H,8H2
InChIKeyNHQHVTPHYZNKHR-UHFFFAOYSA-N
XLogP6.04
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.42
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1H-benzimidazole;1-(3-bromophenyl)benzimidazole;1,3-dibromobenzene
CID 162220915
1-(3H-benzimidazol-5-yl)benzimidazole
CID 67657705
[3-(benzimidazol-1-yl)phenyl]-diphenylphosphane
CID 89051577
CID 149192166
CID 149192166
1H-benzimidazole;manganese
CID 158140840
bis(1H-benzimidazole);hydrochloride
CID 163717509
bis(1H-benzimidazole);hydrate
CID 23293238
disilver;1H-benzimidazole
CID 21437015
1H-benzimidazole;zinc
CID 162235320
2-amino-4-(benzimidazol-1-yl)phenol
CID 118185058
3-[3-(benzimidazol-1-yl)phenyl]propanoic acid
CID 82514384
acetylene;bis(1H-benzimidazole)
CID 143659644

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline?
The IUPAC name of 1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline (CID 159783352) is 1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline.
What is the SMILES notation for 1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline?
The canonical SMILES for 1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline is Nc1cccc(-n2cnc3ccccc32)c1.Nc1cccc(I)c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of 1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline?
The InChIKey is NHQHVTPHYZNKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3.C7H6N2.C6H6IN/c14-10-4-3-5-11(8-10)16-9-15-12-6-1-2-7-13(12)16;1-2-4-7-6(3-1)8-5-9-7;7-5-2-1-3-6(8)4-5/h1-9H,14H2;1-5H,(H,8,9);1-4H,8H2.
What are the key properties of 1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline?
1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline has a molecular weight of 546.42 g/mol, XLogP of 6.04, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;3-(benzimidazol-1-yl)aniline;3-iodoaniline is sourced from PubChem (CID 159783352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).