2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde

C70H74MnN8O11 — CID 158269936

IUPAC2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde
SMILESC1CCOC1.C1CCOC1.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2nc(Cc3ccccc3)[nH]c2c1.O=CCc1ccccc1.O=Cc1ccc2nc(Cc3ccccc3)[nH]c2c1.O=[Mn]=O.OCc1ccc2nc(Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C16H14N2O2.C15H14N2O.C15H12N2O.C8H10N2O2.C8H8O.2C4H8O.Mn.2O/c1-20-16(19)12-7-8-13-14(10-12)18-15(17-13)9-11-5-3-2-4-6-11;2*18-10-12-6-7-13-14(8-12)17-15(16-13)9-11-4-2-1-3-5-11;1-12-8(11)5-2-3-6(9)7(10)4-5;9-7-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;;;/h2-8,10H,9H2,1H3,(H,17,18);1-8,18H,9-10H2,(H,16,17);1-8,10H,9H2,(H,16,17);2-4H,9-10H2,1H3;1-5,7H,6H2;2*1-4H2;;;
InChIKeyOTXXFNBSKMWSHP-UHFFFAOYSA-N
MW1258.34 g/mol
LogP11.97
Rot. Bonds12

About 2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde

2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde (PubChem CID 158269936) has the molecular formula C70H74MnN8O11 and a molecular weight of 1258.34 g/mol. Its IUPAC name is 2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde.

Molecular Properties

Compound Name2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde
PubChem CID158269936
Molecular FormulaC70H74MnN8O11
Molecular Weight1258.34 g/mol
Exact Mass1257.49
IUPAC Name2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde
SMILESC1CCOC1.C1CCOC1.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2nc(Cc3ccccc3)[nH]c2c1.O=CCc1ccccc1.O=Cc1ccc2nc(Cc3ccccc3)[nH]c2c1.O=[Mn]=O.OCc1ccc2nc(Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C16H14N2O2.C15H14N2O.C15H12N2O.C8H10N2O2.C8H8O.2C4H8O.Mn.2O/c1-20-16(19)12-7-8-13-14(10-12)18-15(17-13)9-11-5-3-2-4-6-11;2*18-10-12-6-7-13-14(8-12)17-15(16-13)9-11-4-2-1-3-5-11;1-12-8(11)5-2-3-6(9)7(10)4-5;9-7-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;;;/h2-8,10H,9H2,1H3,(H,17,18);1-8,18H,9-10H2,(H,16,17);1-8,10H,9H2,(H,16,17);2-4H,9-10H2,1H3;1-5,7H,6H2;2*1-4H2;;;
InChIKeyOTXXFNBSKMWSHP-UHFFFAOYSA-N
XLogP11.97
TPSA297.65 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001258.34
LogP ≤ 511.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

2,5-pentanediylbis(oxy-1,2-phenylene)]bis-1H-benzimidazole-5-carboxylic acid
CID 25255580
2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 162675969
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 1211926
ethyl 2-[4-(N-phenethylcarbamimidoyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 4915544
2-[3-[[3-(5-carboxy-1H-benzimidazol-2-yl)phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carboxylic acid
CID 135426923
2-[2-(6-carboxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxylic acid
CID 6621035
2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid
CID 10116351
bis(2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-3H-benzimidazole-5-carboxylic acid);2,2,2-trifluoroacetic acid;dihydrate
CID 69838418
benzyl 2-[(Z)-2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate
CID 136143474
2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid
CID 138618078
benzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate
CID 149274248
Methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate;bis(methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate);2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid
CID 157922807

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde?
The IUPAC name of 2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde (CID 158269936) is 2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde.
What is the SMILES notation for 2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde?
The canonical SMILES for 2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde is C1CCOC1.C1CCOC1.COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc2nc(Cc3ccccc3)[nH]c2c1.O=CCc1ccccc1.O=Cc1ccc2nc(Cc3ccccc3)[nH]c2c1.O=[Mn]=O.OCc1ccc2nc(Cc3ccccc3)[nH]c2c1.
What is the InChIKey of 2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde?
The InChIKey is OTXXFNBSKMWSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2.C15H14N2O.C15H12N2O.C8H10N2O2.C8H8O.2C4H8O.Mn.2O/c1-20-16(19)12-7-8-13-14(10-12)18-15(17-13)9-11-5-3-2-4-6-11;2*18-10-12-6-7-13-14(8-12)17-15(16-13)9-11-4-2-1-3-5-11;1-12-8(11)5-2-3-6(9)7(10)4-5;9-7-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;;;/h2-8,10H,9H2,1H3,(H,17,18);1-8,18H,9-10H2,(H,16,17);1-8,10H,9H2,(H,16,17);2-4H,9-10H2,1H3;1-5,7H,6H2;2*1-4H2;;;.
What are the key properties of 2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde?
2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde has a molecular weight of 1258.34 g/mol, XLogP of 11.97, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3H-benzimidazole-5-carbaldehyde;(2-benzyl-3H-benzimidazol-5-yl)methanol;dioxomanganese;methyl 2-benzyl-3H-benzimidazole-5-carboxylate;methyl 3,4-diaminobenzoate;oxolane;2-phenylacetaldehyde is sourced from PubChem (CID 158269936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).