bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium

C30H22F6N6O4Y-2 — CID 161029747

IUPACbis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium
SMILES[CH2-]COc1ccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)nc1.[CH2-]COc1ccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)nc1.[Y]
InChIInChI=1S/2C15H11F3N3O2.Y/c2*1-2-22-10-4-6-12(19-8-10)14-20-11-5-3-9(7-13(11)21-14)23-15(16,17)18;/h2*3-8H,1-2H2,(H,20,21);/q2*-1;
InChIKeyMLSBHCAKAJXUTD-UHFFFAOYSA-N
MW733.44 g/mol
LogP7.47
Rot. Bonds8

About bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium

bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium (PubChem CID 161029747) has the molecular formula C30H22F6N6O4Y-2 and a molecular weight of 733.44 g/mol. Its IUPAC name is bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium.

Molecular Properties

Compound Namebis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium
PubChem CID161029747
Molecular FormulaC30H22F6N6O4Y-2
Molecular Weight733.44 g/mol
Exact Mass733.07
IUPAC Namebis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium
SMILES[CH2-]COc1ccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)nc1.[CH2-]COc1ccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)nc1.[Y]
InChIInChI=1S/2C15H11F3N3O2.Y/c2*1-2-22-10-4-6-12(19-8-10)14-20-11-5-3-9(7-13(11)21-14)23-15(16,17)18;/h2*3-8H,1-2H2,(H,20,21);/q2*-1;
InChIKeyMLSBHCAKAJXUTD-UHFFFAOYSA-N
XLogP7.47
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.44
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-methyl-N-[2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]ethyl]ethanamine
CID 155472720
2-naphthalen-1-yl-6-(trifluoromethoxy)-1H-benzimidazole
CID 155599071
2-[5-(2-methoxyethoxy)-2-pyridinyl]-6-methyl-1H-benzimidazole
CID 66602195
[2-[5-[3-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]propoxy]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol
CID 66602165
6-ethyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 114909124
2-(4-nitro-1H-pyrazol-5-yl)-6-(trifluoromethoxy)-1H-benzimidazole
CID 135804578
(2-pyridin-2-yl-3H-benzimidazol-5-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 134346209
6-bromo-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 114909112
2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole
CID 11507419
8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine
CID 167848282
6-methyl-2-[5-(2-piperidin-1-ylethoxy)-2-pyridinyl]-1H-benzimidazole
CID 158164125
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole
CID 168554030

Frequently Asked Questions

What is the IUPAC name of bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium?
The IUPAC name of bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium (CID 161029747) is bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium.
What is the SMILES notation for bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium?
The canonical SMILES for bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium is [CH2-]COc1ccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)nc1.[CH2-]COc1ccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)nc1.[Y].
What is the InChIKey of bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium?
The InChIKey is MLSBHCAKAJXUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H11F3N3O2.Y/c2*1-2-22-10-4-6-12(19-8-10)14-20-11-5-3-9(7-13(11)21-14)23-15(16,17)18;/h2*3-8H,1-2H2,(H,20,21);/q2*-1;.
What are the key properties of bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium?
bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium has a molecular weight of 733.44 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium is sourced from PubChem (CID 161029747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).