1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole

C86H88N8O4 — CID 162301812

IUPAC1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole
SMILES[2H]C(C)(C)N1C=CN(c2c(C)ccc3c2oc2ccccc23)C1C.[2H]C(C)(C)N1C=CN(c2c(C)ccc3c2oc2ccccc23)C1C.[2H]C(C)(C)N1c2ccccc2N(c2c(C)ccc3c2oc2ccccc23)C1C.[2H]C([2H])([2H])N1c2ccccc2N(c2c(C)ccc3c2oc2ccccc23)C1C
InChIInChI=1S/C24H24N2O.C22H20N2O.2C20H22N2O/c1-15(2)25-17(4)26(21-11-7-6-10-20(21)25)23-16(3)13-14-19-18-9-5-8-12-22(18)27-24(19)23;1-14-12-13-17-16-8-4-7-11-20(16)25-22(17)21(14)24-15(2)23(3)18-9-5-6-10-19(18)24;2*1-13(2)21-11-12-22(15(21)4)19-14(3)9-10-17-16-7-5-6-8-18(16)23-20(17)19/h5-15,17H,1-4H3;4-13,15H,1-3H3;2*5-13,15H,1-4H3/i15D;3D3;2*13D
InChIKeyWBYLRGWTGGHPRF-HBZZKUPESA-N
MW1303.74 g/mol
LogP22.92
Rot. Bonds8

About 1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole

1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole (PubChem CID 162301812) has the molecular formula C86H88N8O4 and a molecular weight of 1303.74 g/mol. Its IUPAC name is 1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole.

Molecular Properties

Compound Name1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole
PubChem CID162301812
Molecular FormulaC86H88N8O4
Molecular Weight1303.74 g/mol
Exact Mass1302.73
IUPAC Name1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole
SMILES[2H]C(C)(C)N1C=CN(c2c(C)ccc3c2oc2ccccc23)C1C.[2H]C(C)(C)N1C=CN(c2c(C)ccc3c2oc2ccccc23)C1C.[2H]C(C)(C)N1c2ccccc2N(c2c(C)ccc3c2oc2ccccc23)C1C.[2H]C([2H])([2H])N1c2ccccc2N(c2c(C)ccc3c2oc2ccccc23)C1C
InChIInChI=1S/C24H24N2O.C22H20N2O.2C20H22N2O/c1-15(2)25-17(4)26(21-11-7-6-10-20(21)25)23-16(3)13-14-19-18-9-5-8-12-22(18)27-24(19)23;1-14-12-13-17-16-8-4-7-11-20(16)25-22(17)21(14)24-15(2)23(3)18-9-5-6-10-19(18)24;2*1-13(2)21-11-12-22(15(21)4)19-14(3)9-10-17-16-7-5-6-8-18(16)23-20(17)19/h5-15,17H,1-4H3;4-13,15H,1-3H3;2*5-13,15H,1-4H3/i15D;3D3;2*13D
InChIKeyWBYLRGWTGGHPRF-HBZZKUPESA-N
XLogP22.92
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.74
LogP ≤ 522.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole with MolForge

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Related Compounds

1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole
CID 162301817
8-[3-(2-deuteriopropan-2-yl)-2-methyl-2H-benzimidazol-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine);2,7-dimethyl-8-[2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-[1]benzofuro[2,3-b]pyridine
CID 162301796
bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-3-(3-methyldibenzofuran-4-yl)-1-phenyl-2H-imidazo[4,5-b]pyrazine;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-imidazole
CID 162297087
3-(2-deuteriopropan-2-yl)-2-methyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyrazine;8-(2,3-dimethyl-2H-benzimidazol-1-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(1,2-dimethyl-2H-imidazo[4,5-b]pyrazin-3-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(2-methyl-3-propan-2-yl-2H-imidazol-1-yl)-[1]benzofuro[2,3-b]pyridine
CID 162296515
bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine);3-(2-deuteriopropan-2-yl)-2-methyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridine;2-methyl-3-(3-methyldibenzofuran-4-yl)-1-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridine
CID 162301887
3-(2-deuteriopropan-2-yl)-2-methyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyrazine;8-(2,3-dimethyl-2H-benzimidazol-1-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(2,3-dimethyl-2H-imidazol-1-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(2-methyl-3-propan-2-yl-2H-imidazol-1-yl)-[1]benzofuro[2,3-b]pyridine
CID 162296342
1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;2-methyl-3-(3-methyldibenzofuran-4-yl)-1-phenyl-2H-imidazo[4,5-b]pyrazine;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-phenyl-2H-imidazo[4,5-b]pyridine;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-imidazole
CID 162297075
bis(3-(2-deuteriopropan-2-yl)-2-methyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine);2,3-dimethyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine
CID 162296577
8-[3-(2-deuteriopropan-2-yl)-2-methyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[2-methyl-1-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridin-3-yl]-[1]benzofuro[2,3-b]pyridine
CID 162301926
1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-propan-2-yl-2H-imidazole;2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-benzimidazole;2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazine;2-methyl-1-(2-methylphenyl)-3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridine;2-methyl-3-(2-methylphenyl)-1-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridine
CID 162296740
bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine);bis(3-(2-deuteriopropan-2-yl)-2-methyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine);2,3-dimethyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine
CID 162296576
bis(8-[3-(2-deuteriopropan-2-yl)-2-methyl-2H-benzimidazol-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine);8-[1-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazo[4,5-b]pyridin-3-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[2-methyl-1-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridin-3-yl]-[1]benzofuro[2,3-b]pyridine
CID 162301832

Frequently Asked Questions

What is the IUPAC name of 1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole?
The IUPAC name of 1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole (CID 162301812) is 1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole.
What is the SMILES notation for 1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole?
The canonical SMILES for 1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole is [2H]C(C)(C)N1C=CN(c2c(C)ccc3c2oc2ccccc23)C1C.[2H]C(C)(C)N1C=CN(c2c(C)ccc3c2oc2ccccc23)C1C.[2H]C(C)(C)N1c2ccccc2N(c2c(C)ccc3c2oc2ccccc23)C1C.[2H]C([2H])([2H])N1c2ccccc2N(c2c(C)ccc3c2oc2ccccc23)C1C.
What is the InChIKey of 1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole?
The InChIKey is WBYLRGWTGGHPRF-HBZZKUPESA-N. The full InChI is InChI=1S/C24H24N2O.C22H20N2O.2C20H22N2O/c1-15(2)25-17(4)26(21-11-7-6-10-20(21)25)23-16(3)13-14-19-18-9-5-8-12-22(18)27-24(19)23;1-14-12-13-17-16-8-4-7-11-20(16)25-22(17)21(14)24-15(2)23(3)18-9-5-6-10-19(18)24;2*1-13(2)21-11-12-22(15(21)4)19-14(3)9-10-17-16-7-5-6-8-18(16)23-20(17)19/h5-15,17H,1-4H3;4-13,15H,1-3H3;2*5-13,15H,1-4H3/i15D;3D3;2*13D.
What are the key properties of 1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole?
1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole has a molecular weight of 1303.74 g/mol, XLogP of 22.92, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole is sourced from PubChem (CID 162301812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).