bis(2-tert-butyl-6-chloro-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

C116H142Cl2F8N20 — CID 161269767

IUPACbis(2-tert-butyl-6-chloro-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
SMILESCC(C)(C)c1nc2c(C(F)(F)F)cccc2[nH]1.CC(C)(C)c1nc2c(F)c(F)c(F)cc2[nH]1.CC(C)(C)c1nc2c(F)cc(F)cc2[nH]1.CC(C)(C)c1nc2ccc(Cl)cc2[nH]1.CC(C)(C)c1nc2ccc(Cl)cc2[nH]1.Cc1cc(C)c2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)C)[nH]c2c1
InChIInChI=1S/C13H18N2.C12H13F3N2.3C12H16N2.2C11H13ClN2.C11H11F3N2.C11H12F2N2.C11H14N2/c1-8-6-9(2)11-10(7-8)14-12(15-11)13(3,4)5;1-11(2,3)10-16-8-6-4-5-7(9(8)17-10)12(13,14)15;3*1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;2*1-11(2,3)10-13-8-5-4-7(12)6-9(8)14-10;1-11(2,3)10-15-6-4-5(12)7(13)8(14)9(6)16-10;1-11(2,3)10-14-8-5-6(12)4-7(13)9(8)15-10;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11/h6-7H,1-5H3,(H,14,15);4-6H,1-3H3,(H,16,17);3*5-7H,1-4H3,(H,13,14);2*4-6H,1-3H3,(H,13,14);4H,1-3H3,(H,15,16);4-5H,1-3H3,(H,14,15);4-7H,1-3H3,(H,12,13)
InChIKeyVDQSOQXRERTHRQ-UHFFFAOYSA-N
MW2039.44 g/mol
LogP33.30
Rot. Bonds1

About bis(2-tert-butyl-6-chloro-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

bis(2-tert-butyl-6-chloro-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 (PubChem CID 161269767) has the molecular formula C116H142Cl2F8N20 and a molecular weight of 2039.44 g/mol. Its IUPAC name is bis(2-tert-butyl-6-chloro-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.

Molecular Properties

Compound Namebis(2-tert-butyl-6-chloro-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
PubChem CID161269767
Molecular FormulaC116H142Cl2F8N20
Molecular Weight2039.44 g/mol
Exact Mass2037.10
IUPAC Namebis(2-tert-butyl-6-chloro-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
SMILESCC(C)(C)c1nc2c(C(F)(F)F)cccc2[nH]1.CC(C)(C)c1nc2c(F)c(F)c(F)cc2[nH]1.CC(C)(C)c1nc2c(F)cc(F)cc2[nH]1.CC(C)(C)c1nc2ccc(Cl)cc2[nH]1.CC(C)(C)c1nc2ccc(Cl)cc2[nH]1.Cc1cc(C)c2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)C)[nH]c2c1
InChIInChI=1S/C13H18N2.C12H13F3N2.3C12H16N2.2C11H13ClN2.C11H11F3N2.C11H12F2N2.C11H14N2/c1-8-6-9(2)11-10(7-8)14-12(15-11)13(3,4)5;1-11(2,3)10-16-8-6-4-5-7(9(8)17-10)12(13,14)15;3*1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;2*1-11(2,3)10-13-8-5-4-7(12)6-9(8)14-10;1-11(2,3)10-15-6-4-5(12)7(13)8(14)9(6)16-10;1-11(2,3)10-14-8-5-6(12)4-7(13)9(8)15-10;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11/h6-7H,1-5H3,(H,14,15);4-6H,1-3H3,(H,16,17);3*5-7H,1-4H3,(H,13,14);2*4-6H,1-3H3,(H,13,14);4H,1-3H3,(H,15,16);4-5H,1-3H3,(H,14,15);4-7H,1-3H3,(H,12,13)
InChIKeyVDQSOQXRERTHRQ-UHFFFAOYSA-N
XLogP33.30
TPSA286.80 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002039.44
LogP ≤ 533.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze bis(2-tert-butyl-6-chloro-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-Chlorophenyl)-2''-(trifluoromethyl)-2,6':2',6''-ter[1H-benzimidazole]
CID 9806961
6-chloro-2-[2-(2-chloro-6-fluorophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 53356987
2-(2-chloro-6-fluorophenyl)-4-methyl-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 67378435
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;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 123840123
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-[3,5-Bis(6-fluoro-1-phenylbenzimidazol-2-yl)phenyl]-6-methyl-1-phenylbenzimidazole;2-[3-(5-methyl-1-phenylbenzimidazol-2-yl)-5-(6-methyl-1-phenylbenzimidazol-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)benzimidazole
CID 157287750
bis(6-chloro-2-[[4-(4-fluorophenyl)cyclohexyl]methyl]-1H-benzimidazole);6-chloro-2-[(4-pyridin-4-ylcyclohexyl)methyl]-1H-benzimidazole;6-chloro-2-[[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]methyl]-1H-benzimidazole
CID 157477981
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

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-6-chloro-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?
The IUPAC name of bis(2-tert-butyl-6-chloro-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 161269767) is bis(2-tert-butyl-6-chloro-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.
What is the SMILES notation for bis(2-tert-butyl-6-chloro-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?
The canonical SMILES for bis(2-tert-butyl-6-chloro-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 is CC(C)(C)c1nc2c(C(F)(F)F)cccc2[nH]1.CC(C)(C)c1nc2c(F)c(F)c(F)cc2[nH]1.CC(C)(C)c1nc2c(F)cc(F)cc2[nH]1.CC(C)(C)c1nc2ccc(Cl)cc2[nH]1.CC(C)(C)c1nc2ccc(Cl)cc2[nH]1.Cc1cc(C)c2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)C)[nH]c2c1.
What is the InChIKey of bis(2-tert-butyl-6-chloro-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?
The InChIKey is VDQSOQXRERTHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2.C12H13F3N2.3C12H16N2.2C11H13ClN2.C11H11F3N2.C11H12F2N2.C11H14N2/c1-8-6-9(2)11-10(7-8)14-12(15-11)13(3,4)5;1-11(2,3)10-16-8-6-4-5-7(9(8)17-10)12(13,14)15;3*1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;2*1-11(2,3)10-13-8-5-4-7(12)6-9(8)14-10;1-11(2,3)10-15-6-4-5(12)7(13)8(14)9(6)16-10;1-11(2,3)10-14-8-5-6(12)4-7(13)9(8)15-10;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11/h6-7H,1-5H3,(H,14,15);4-6H,1-3H3,(H,16,17);3*5-7H,1-4H3,(H,13,14);2*4-6H,1-3H3,(H,13,14);4H,1-3H3,(H,15,16);4-5H,1-3H3,(H,14,15);4-7H,1-3H3,(H,12,13).
What are the key properties of bis(2-tert-butyl-6-chloro-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?
bis(2-tert-butyl-6-chloro-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 has a molecular weight of 2039.44 g/mol, XLogP of 33.30, 1 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-6-chloro-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 is sourced from PubChem (CID 161269767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).