2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole)

C130H172N22O — CID 167595629

IUPAC2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole)
SMILESCC(C)(C)c1nc2c(O)cccc2[nH]1.CC(C)(C)c1nc2ccccc2[nH]1.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)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1cccc2[nH]c(C(C)(C)C)nc12.Cc1cccc2[nH]c(C(C)(C)C)nc12
InChIInChI=1S/9C12H16N2.C11H14N2O.C11H14N2/c7*1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;2*1-8-6-5-7-9-10(8)14-11(13-9)12(2,3)4;1-11(2,3)10-12-7-5-4-6-8(14)9(7)13-10;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h9*5-7H,1-4H3,(H,13,14);4-6,14H,1-3H3,(H,12,13);4-7H,1-3H3,(H,12,13)
InChIKeyJAGPXPRVVWEISB-UHFFFAOYSA-N
MW2058.96 g/mol
LogP33.95
Rot. Bonds

About 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole)

2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole) (PubChem CID 167595629) has the molecular formula C130H172N22O and a molecular weight of 2058.96 g/mol. Its IUPAC name is 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole).

Molecular Properties

Compound Name2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole)
PubChem CID167595629
Molecular FormulaC130H172N22O
Molecular Weight2058.96 g/mol
Exact Mass2057.41
IUPAC Name2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole)
SMILESCC(C)(C)c1nc2c(O)cccc2[nH]1.CC(C)(C)c1nc2ccccc2[nH]1.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)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1cccc2[nH]c(C(C)(C)C)nc12.Cc1cccc2[nH]c(C(C)(C)C)nc12
InChIInChI=1S/9C12H16N2.C11H14N2O.C11H14N2/c7*1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;2*1-8-6-5-7-9-10(8)14-11(13-9)12(2,3)4;1-11(2,3)10-12-7-5-4-6-8(14)9(7)13-10;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h9*5-7H,1-4H3,(H,13,14);4-6,14H,1-3H3,(H,12,13);4-7H,1-3H3,(H,12,13)
InChIKeyJAGPXPRVVWEISB-UHFFFAOYSA-N
XLogP33.95
TPSA335.71 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002058.96
LogP ≤ 533.95
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole) with MolForge

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Related Compounds

7-methyl-2-(2-phenylethyl)-3H-benzimidazol-4-ol;hydrochloride
CID 13971310
2-[4-(dimethylamino)phenyl]-7-methyl-3H-benzimidazol-4-ol;hydrochloride
CID 13971340
2-[4-[4-[4-(dimethylamino)phenyl]phenyl]phenyl]-1H-benzimidazol-4-ol
CID 57396913
2-[4-(4-phenylphenyl)phenyl]-1H-benzimidazol-4-ol
CID 57402136
7-methyl-2-(2-phenylethyl)-3H-benzimidazol-4-ol
CID 13971309
2-[4-(dimethylamino)phenyl]-7-methyl-3H-benzimidazol-4-ol
CID 13971339
2-(1H-benzimidazol-2-yl)-5-[[7,11-bis[4-(1H-benzimidazol-2-yl)-3-hydroxyanilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenol
CID 16210485
2-[2-(4-hydroxy-1H-benzimidazol-2-yl)propan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 53839874
2-[(4-hydroxy-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 53962236
2-[[4-(dimethylamino)phenyl]methyl]-7-methyl-3H-benzimidazol-4-ol
CID 70460534
2-[[4-(dimethylamino)phenyl]methyl]-7-methyl-3H-benzimidazol-4-ol;hydrochloride
CID 70460907
2-[[bis[(4-hydroxy-1H-benzimidazol-2-yl)methyl]amino]methyl]-1H-benzimidazol-4-ol
CID 117916964

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole)?
The IUPAC name of 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole) (CID 167595629) is 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole).
What is the SMILES notation for 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole)?
The canonical SMILES for 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole) is CC(C)(C)c1nc2c(O)cccc2[nH]1.CC(C)(C)c1nc2ccccc2[nH]1.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)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1ccc2nc(C(C)(C)C)[nH]c2c1.Cc1cccc2[nH]c(C(C)(C)C)nc12.Cc1cccc2[nH]c(C(C)(C)C)nc12.
What is the InChIKey of 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole)?
The InChIKey is JAGPXPRVVWEISB-UHFFFAOYSA-N. The full InChI is InChI=1S/9C12H16N2.C11H14N2O.C11H14N2/c7*1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;2*1-8-6-5-7-9-10(8)14-11(13-9)12(2,3)4;1-11(2,3)10-12-7-5-4-6-8(14)9(7)13-10;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h9*5-7H,1-4H3,(H,13,14);4-6,14H,1-3H3,(H,12,13);4-7H,1-3H3,(H,12,13).
What are the key properties of 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole)?
2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole) has a molecular weight of 2058.96 g/mol, XLogP of 33.95, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-benzimidazole;2-tert-butyl-1H-benzimidazol-4-ol;bis(2-tert-butyl-4-methyl-1H-benzimidazole);heptakis(2-tert-butyl-6-methyl-1H-benzimidazole) is sourced from PubChem (CID 167595629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).