bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole

C94H113Cl6F5N16 — CID 160900659

IUPACbis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)(C)c1nc2cc(Cl)c(F)cc2[nH]1.CC(C)(C)c1nc2cc(Cl)c(F)cc2[nH]1.CC(C)(C)c1nc2ccc(Cl)cc2[nH]1.CC(C)(C)c1nc2ccc(Cl)cc2[nH]1.Cc1cc(C(F)(F)F)c2nc(C(C)(C)C)[nH]c2c1.Cc1cc(C)c2nc(C(C)(C)C)[nH]c2c1.Cc1cc(Cl)c2nc(C(C)(C)C)[nH]c2c1.Cc1cc(Cl)c2nc(C(C)(C)C)[nH]c2c1
InChIInChI=1S/C13H15F3N2.C13H18N2.2C12H15ClN2.2C11H12ClFN2.2C11H13ClN2/c1-7-5-8(13(14,15)16)10-9(6-7)17-11(18-10)12(2,3)4;1-8-6-9(2)11-10(7-8)14-12(15-11)13(3,4)5;2*1-7-5-8(13)10-9(6-7)14-11(15-10)12(2,3)4;2*1-11(2,3)10-14-8-4-6(12)7(13)5-9(8)15-10;2*1-11(2,3)10-13-8-5-4-7(12)6-9(8)14-10/h5-6H,1-4H3,(H,17,18);6-7H,1-5H3,(H,14,15);2*5-6H,1-4H3,(H,14,15);2*4-5H,1-3H3,(H,14,15);2*4-6H,1-3H3,(H,13,14)
InChIKeySPLLZMMRCISAFY-UHFFFAOYSA-N
MW1774.76 g/mol
LogP29.64
Rot. Bonds

About bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole

bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole (PubChem CID 160900659) has the molecular formula C94H113Cl6F5N16 and a molecular weight of 1774.76 g/mol. Its IUPAC name is bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Namebis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole
PubChem CID160900659
Molecular FormulaC94H113Cl6F5N16
Molecular Weight1774.76 g/mol
Exact Mass1770.74
IUPAC Namebis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)(C)c1nc2cc(Cl)c(F)cc2[nH]1.CC(C)(C)c1nc2cc(Cl)c(F)cc2[nH]1.CC(C)(C)c1nc2ccc(Cl)cc2[nH]1.CC(C)(C)c1nc2ccc(Cl)cc2[nH]1.Cc1cc(C(F)(F)F)c2nc(C(C)(C)C)[nH]c2c1.Cc1cc(C)c2nc(C(C)(C)C)[nH]c2c1.Cc1cc(Cl)c2nc(C(C)(C)C)[nH]c2c1.Cc1cc(Cl)c2nc(C(C)(C)C)[nH]c2c1
InChIInChI=1S/C13H15F3N2.C13H18N2.2C12H15ClN2.2C11H12ClFN2.2C11H13ClN2/c1-7-5-8(13(14,15)16)10-9(6-7)17-11(18-10)12(2,3)4;1-8-6-9(2)11-10(7-8)14-12(15-11)13(3,4)5;2*1-7-5-8(13)10-9(6-7)14-11(15-10)12(2,3)4;2*1-11(2,3)10-14-8-4-6(12)7(13)5-9(8)15-10;2*1-11(2,3)10-13-8-5-4-7(12)6-9(8)14-10/h5-6H,1-4H3,(H,17,18);6-7H,1-5H3,(H,14,15);2*5-6H,1-4H3,(H,14,15);2*4-5H,1-3H3,(H,14,15);2*4-6H,1-3H3,(H,13,14)
InChIKeySPLLZMMRCISAFY-UHFFFAOYSA-N
XLogP29.64
TPSA229.44 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001774.76
LogP ≤ 529.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole with MolForge

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Related Compounds

2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 67378435
bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tris(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole
CID 157201738
2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-benzimidazole
CID 157650837
bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;tris(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole
CID 157797028
bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-difluoro-1H-benzimidazole;bis(2-tert-butyl-4,6-dimethyl-1H-benzimidazole);2-tert-butyl-5,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole;2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole
CID 158044842
2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole
CID 158358488
bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);tris(2-tert-butyl-6-methyl-1H-benzimidazole);bis(2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole)
CID 158499624
bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dichloro-1H-benzimidazole;2-tert-butyl-5,6-dimethyl-1H-benzimidazole;tetrakis(2-tert-butyl-6-methyl-1H-benzimidazole);bis(2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole)
CID 158520494
bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tris(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole
CID 158599234
2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole;methane;2-methyl-6-[2-[2,3,5,6-tetrafluoro-4-[[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]phenyl]methyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole;2-methyl-6-[2-[2,3,5,6-tetrafluoro-4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 158618844
bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);2-tert-butyl-4,6-difluoro-1H-benzimidazole;2-tert-butyl-4,6-dimethyl-1H-benzimidazole;tris(2-tert-butyl-6-methyl-1H-benzimidazole);2-tert-butyl-4,5,6-trifluoro-1H-benzimidazole;2-tert-butyl-4-(trifluoromethyl)-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-benzimidazole
CID 158644786
7-chloro-2-methyl-1-(2-methylpropyl)benzimidazole;7-chloro-2-methyl-1-propylbenzimidazole;1-cyclopropyl-2-methyl-6-(trifluoromethyl)benzimidazole;4,5-difluoro-2-methyl-1-propylbenzimidazole;6-fluoro-2-methyl-1H-benzimidazole;5-fluoro-2-methyl-1-propan-2-ylbenzimidazole;6-fluoro-2-methyl-1-propylbenzimidazole;2-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 158663104

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole (CID 160900659) is bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole is CC(C)(C)c1nc2cc(Cl)c(F)cc2[nH]1.CC(C)(C)c1nc2cc(Cl)c(F)cc2[nH]1.CC(C)(C)c1nc2ccc(Cl)cc2[nH]1.CC(C)(C)c1nc2ccc(Cl)cc2[nH]1.Cc1cc(C(F)(F)F)c2nc(C(C)(C)C)[nH]c2c1.Cc1cc(C)c2nc(C(C)(C)C)[nH]c2c1.Cc1cc(Cl)c2nc(C(C)(C)C)[nH]c2c1.Cc1cc(Cl)c2nc(C(C)(C)C)[nH]c2c1.
What is the InChIKey of bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is SPLLZMMRCISAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2.C13H18N2.2C12H15ClN2.2C11H12ClFN2.2C11H13ClN2/c1-7-5-8(13(14,15)16)10-9(6-7)17-11(18-10)12(2,3)4;1-8-6-9(2)11-10(7-8)14-12(15-11)13(3,4)5;2*1-7-5-8(13)10-9(6-7)14-11(15-10)12(2,3)4;2*1-11(2,3)10-14-8-4-6(12)7(13)5-9(8)15-10;2*1-11(2,3)10-13-8-5-4-7(12)6-9(8)14-10/h5-6H,1-4H3,(H,17,18);6-7H,1-5H3,(H,14,15);2*5-6H,1-4H3,(H,14,15);2*4-5H,1-3H3,(H,14,15);2*4-6H,1-3H3,(H,13,14).
What are the key properties of bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole?
bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 1774.76 g/mol, XLogP of 29.64, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-6-chloro-1H-benzimidazole);bis(2-tert-butyl-5-chloro-6-fluoro-1H-benzimidazole);bis(2-tert-butyl-4-chloro-6-methyl-1H-benzimidazole);2-tert-butyl-4,6-dimethyl-1H-benzimidazole;2-tert-butyl-6-methyl-4-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 160900659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).