2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole

C30H25F3N6O4 — CID 66602359

IUPAC2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole
SMILESCc1ccc2nc(-c3ccc(OCCOCCOc4ccc(-c5nc6ccc(OC(F)(F)F)cc6[nH]5)nc4)cn3)[nH]c2c1
InChIInChI=1S/C30H25F3N6O4/c1-18-2-6-22-26(14-18)38-28(36-22)24-8-4-20(16-34-24)41-12-10-40-11-13-42-21-5-9-25(35-17-21)29-37-23-7-3-19(15-27(23)39-29)43-30(31,32)33/h2-9,14-17H,10-13H2,1H3,(H,36,38)(H,37,39)
InChIKeyPNYJXLNEMIQOCC-UHFFFAOYSA-N
MW590.56 g/mol
LogP6.24
Rot. Bonds11

About 2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole

2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole (PubChem CID 66602359) has the molecular formula C30H25F3N6O4 and a molecular weight of 590.56 g/mol. Its IUPAC name is 2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole
PubChem CID66602359
Molecular FormulaC30H25F3N6O4
Molecular Weight590.56 g/mol
Exact Mass590.19
IUPAC Name2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole
SMILESCc1ccc2nc(-c3ccc(OCCOCCOc4ccc(-c5nc6ccc(OC(F)(F)F)cc6[nH]5)nc4)cn3)[nH]c2c1
InChIInChI=1S/C30H25F3N6O4/c1-18-2-6-22-26(14-18)38-28(36-22)24-8-4-20(16-34-24)41-12-10-40-11-13-42-21-5-9-25(35-17-21)29-37-23-7-3-19(15-27(23)39-29)43-30(31,32)33/h2-9,14-17H,10-13H2,1H3,(H,36,38)(H,37,39)
InChIKeyPNYJXLNEMIQOCC-UHFFFAOYSA-N
XLogP6.24
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole?
The IUPAC name of 2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole (CID 66602359) is 2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole is Cc1ccc2nc(-c3ccc(OCCOCCOc4ccc(-c5nc6ccc(OC(F)(F)F)cc6[nH]5)nc4)cn3)[nH]c2c1.
What is the InChIKey of 2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole?
The InChIKey is PNYJXLNEMIQOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O4/c1-18-2-6-22-26(14-18)38-28(36-22)24-8-4-20(16-34-24)41-12-10-40-11-13-42-21-5-9-25(35-17-21)29-37-23-7-3-19(15-27(23)39-29)43-30(31,32)33/h2-9,14-17H,10-13H2,1H3,(H,36,38)(H,37,39).
What are the key properties of 2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole?
2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole has a molecular weight of 590.56 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole is sourced from PubChem (CID 66602359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).