2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole

C28H20N6O — CID 10366792

IUPAC2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCOc1ccc(-c2ccc3nc(-c4ccc5nc(-c6ccc7nc[nH]c7c6)[nH]c5c4)[nH]c3c2)cc1
InChIInChI=1S/C28H20N6O/c1-35-20-7-2-16(3-8-20)17-4-10-22-25(12-17)33-28(31-22)19-6-11-23-26(14-19)34-27(32-23)18-5-9-21-24(13-18)30-15-29-21/h2-15H,1H3,(H,29,30)(H,31,33)(H,32,34)
InChIKeyLIJQVKDSZDNXJR-UHFFFAOYSA-N
MW456.51 g/mol
LogP6.33
Rot. Bonds4

About 2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole

2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole (PubChem CID 10366792) has the molecular formula C28H20N6O and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole
PubChem CID10366792
Molecular FormulaC28H20N6O
Molecular Weight456.51 g/mol
Exact Mass456.17
IUPAC Name2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCOc1ccc(-c2ccc3nc(-c4ccc5nc(-c6ccc7nc[nH]c7c6)[nH]c5c4)[nH]c3c2)cc1
InChIInChI=1S/C28H20N6O/c1-35-20-7-2-16(3-8-20)17-4-10-22-25(12-17)33-28(31-22)19-6-11-23-26(14-19)34-27(32-23)18-5-9-21-24(13-18)30-15-29-21/h2-15H,1H3,(H,29,30)(H,31,33)(H,32,34)
InChIKeyLIJQVKDSZDNXJR-UHFFFAOYSA-N
XLogP6.33
TPSA95.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole (CID 10366792) is 2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole is COc1ccc(-c2ccc3nc(-c4ccc5nc(-c6ccc7nc[nH]c7c6)[nH]c5c4)[nH]c3c2)cc1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The InChIKey is LIJQVKDSZDNXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O/c1-35-20-7-2-16(3-8-20)17-4-10-22-25(12-17)33-28(31-22)19-6-11-23-26(14-19)34-27(32-23)18-5-9-21-24(13-18)30-15-29-21/h2-15H,1H3,(H,29,30)(H,31,33)(H,32,34).
What are the key properties of 2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole has a molecular weight of 456.51 g/mol, XLogP of 6.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-6-[6-(4-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 10366792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).