4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline

C166H206N16O7 — CID 157202481

IUPAC4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline
SMILESCC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccc2ocnc2c1.CC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2c1OCO2.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2ocnc12.Cn1cnc2c(C(C)(C)C)cccc21.Cn1cnc2cc(C(C)(C)C)ccc21.Cn1cnc2ccc(C(C)(C)C)cc21.Cn1cnc2cccc(C(C)(C)C)c21
InChIInChI=1S/2C14H16.C13H15N.4C12H16N2.2C11H14N2.3C11H13NO.2C11H14O2/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-12(2,3)9-5-6-11-10(7-9)13-8-14(11)4;1-12(2,3)9-5-6-10-11(7-9)14(4)8-13-10;1-12(2,3)9-6-5-7-10-11(9)13-8-14(10)4;1-12(2,3)9-6-5-7-10-11(9)14(4)8-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h2*4-10H,1-3H3;4-9H,1-3H3;4*5-8H,1-4H3;2*4-7H,1-3H3,(H,12,13);3*4-7H,1-3H3;2*4-6H,7H2,1-3H3
InChIKeyAQYOLJFHRJBCAO-UHFFFAOYSA-N
MW2537.58 g/mol
LogP43.81
Rot. Bonds

About 4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline

4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline (PubChem CID 157202481) has the molecular formula C166H206N16O7 and a molecular weight of 2537.58 g/mol. Its IUPAC name is 4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline.

Molecular Properties

Compound Name4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline
PubChem CID157202481
Molecular FormulaC166H206N16O7
Molecular Weight2537.58 g/mol
Exact Mass2535.63
IUPAC Name4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline
SMILESCC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccc2ocnc2c1.CC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2c1OCO2.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2ocnc12.Cn1cnc2c(C(C)(C)C)cccc21.Cn1cnc2cc(C(C)(C)C)ccc21.Cn1cnc2ccc(C(C)(C)C)cc21.Cn1cnc2cccc(C(C)(C)C)c21
InChIInChI=1S/2C14H16.C13H15N.4C12H16N2.2C11H14N2.3C11H13NO.2C11H14O2/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-12(2,3)9-5-6-11-10(7-9)13-8-14(11)4;1-12(2,3)9-5-6-10-11(7-9)14(4)8-13-10;1-12(2,3)9-6-5-7-10-11(9)13-8-14(10)4;1-12(2,3)9-6-5-7-10-11(9)14(4)8-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h2*4-10H,1-3H3;4-9H,1-3H3;4*5-8H,1-4H3;2*4-7H,1-3H3,(H,12,13);3*4-7H,1-3H3;2*4-6H,7H2,1-3H3
InChIKeyAQYOLJFHRJBCAO-UHFFFAOYSA-N
XLogP43.81
TPSA256.54 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms189
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002537.58
LogP ≤ 543.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze 4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline?
The IUPAC name of 4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline (CID 157202481) is 4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline.
What is the SMILES notation for 4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline?
The canonical SMILES for 4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline is CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccc2ocnc2c1.CC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2c1OCO2.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2ocnc12.Cn1cnc2c(C(C)(C)C)cccc21.Cn1cnc2cc(C(C)(C)C)ccc21.Cn1cnc2ccc(C(C)(C)C)cc21.Cn1cnc2cccc(C(C)(C)C)c21.
What is the InChIKey of 4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline?
The InChIKey is AQYOLJFHRJBCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16.C13H15N.4C12H16N2.2C11H14N2.3C11H13NO.2C11H14O2/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-12(2,3)9-5-6-11-10(7-9)13-8-14(11)4;1-12(2,3)9-5-6-10-11(7-9)14(4)8-13-10;1-12(2,3)9-6-5-7-10-11(9)13-8-14(10)4;1-12(2,3)9-6-5-7-10-11(9)14(4)8-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9/h2*4-10H,1-3H3;4-9H,1-3H3;4*5-8H,1-4H3;2*4-7H,1-3H3,(H,12,13);3*4-7H,1-3H3;2*4-6H,7H2,1-3H3.
What are the key properties of 4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline?
4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline has a molecular weight of 2537.58 g/mol, XLogP of 43.81, 0 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline is sourced from PubChem (CID 157202481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).