2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

C29H28N6 — CID 53325318

IUPAC2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(C6=CCc7ccccc7C6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C29H28N6/c1-34-12-14-35(15-13-34)23-9-11-25-27(18-23)33-29(31-25)22-8-10-24-26(17-22)32-28(30-24)21-7-6-19-4-2-3-5-20(19)16-21/h2-5,7-11,17-18H,6,12-16H2,1H3,(H,30,32)(H,31,33)
InChIKeySJCVGEUFAIFRQA-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.04
Rot. Bonds3

About 2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (PubChem CID 53325318) has the molecular formula C29H28N6 and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
PubChem CID53325318
Molecular FormulaC29H28N6
Molecular Weight460.59 g/mol
Exact Mass460.24
IUPAC Name2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(C6=CCc7ccccc7C6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C29H28N6/c1-34-12-14-35(15-13-34)23-9-11-25-27(18-23)33-29(31-25)22-8-10-24-26(17-22)32-28(30-24)21-7-6-19-4-2-3-5-20(19)16-21/h2-5,7-11,17-18H,6,12-16H2,1H3,(H,30,32)(H,31,33)
InChIKeySJCVGEUFAIFRQA-UHFFFAOYSA-N
XLogP5.04
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The IUPAC name of 2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (CID 53325318) is 2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is CN1CCN(c2ccc3nc(-c4ccc5nc(C6=CCc7ccccc7C6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of 2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The InChIKey is SJCVGEUFAIFRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6/c1-34-12-14-35(15-13-34)23-9-11-25-27(18-23)33-29(31-25)22-8-10-24-26(17-22)32-28(30-24)21-7-6-19-4-2-3-5-20(19)16-21/h2-5,7-11,17-18H,6,12-16H2,1H3,(H,30,32)(H,31,33).
What are the key properties of 2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole has a molecular weight of 460.59 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dihydronaphthalen-2-yl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 53325318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).