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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline

C229H279N21O8 — CID 159037847

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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline
SMILESCC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncccc2c1.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)c1cccc2ccncc12.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cccc2ncoc12.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/2C14H16.5C13H15N.4C12H16N2.2C11H14N2.4C11H13NO.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)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)12-6-4-5-10-7-8-14-9-11(10)12;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)8-5-4-6-9-10(8)13-7-12-9;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;5*4-9H,1-3H3;4*5-8H,1-4H3;2*4-7H,1-3H3,(H,12,13);4*4-7H,1-3H3;2*4-6H,7H2,1-3H3
InChIKeyJVRGLMSHPCAJFF-UHFFFAOYSA-N
MW3453.89 g/mol
LogP61.07
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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline (PubChem CID 159037847) has the molecular formula C229H279N21O8 and a molecular weight of 3453.89 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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline
PubChem CID159037847
Molecular FormulaC229H279N21O8
Molecular Weight3453.89 g/mol
Exact Mass3451.21
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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline
SMILESCC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncccc2c1.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)c1cccc2ccncc12.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cccc2ncoc12.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/2C14H16.5C13H15N.4C12H16N2.2C11H14N2.4C11H13NO.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)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)12-6-4-5-10-7-8-14-9-11(10)12;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)8-5-4-6-9-10(8)13-7-12-9;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;5*4-9H,1-3H3;4*5-8H,1-4H3;2*4-7H,1-3H3,(H,12,13);4*4-7H,1-3H3;2*4-6H,7H2,1-3H3
InChIKeyJVRGLMSHPCAJFF-UHFFFAOYSA-N
XLogP61.07
TPSA334.13 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds
Heavy Atoms258
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003453.89
LogP ≤ 561.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline with MolForge

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Launch Full Analysis

Related Compounds

7-acetamido-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-acetamido-N-(1-benzofuran-5-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-acetamido-N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-acetamido-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-acetamido-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-acetamido-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide
CID 158190768
2-(2-tert-butyl-3H-pyrrol-5-yl)-6-methylpyridine;1-[2-(6,7-dimethylquinolin-4-yl)oxy-4,5-dimethylphenyl]ethanone;bis(5-methyl-1,3-benzodioxole);2-[5-(6-methyl-2-pyridinyl)-2H-pyrrol-4-yl]-1,5-naphthyridine;4-(5-pyridin-2-yl-1H-imidazol-2-yl)benzamide
CID 157097126
2,6-ditert-butyl-1H-benzimidazole;2,5-ditert-butyl-1,3-benzoxazole;2,5-ditert-butyl-1H-indene;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;1,6-ditert-butylindole;2-(2,6-ditert-butylindol-1-yl)-N,N-dimethylethanamine;2,6-ditert-butyl-1-methyl-2,3-dihydroindole;2,6-ditert-butyl-1-methylindole
CID 157100647
CID 157126147
CID 157126147
4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;5-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline
CID 157144787
2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 157155961
CID 157165445
CID 157165445
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
2-(3-Anthracen-9-yl-5-perylen-2-ylphenyl)-1-phenylbenzimidazole;6-[3-anthracen-9-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-2,3-diphenylquinoxaline;2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole;2-(3-pyrido[2,3-g]quinolin-5-yl-5-quinolin-5-ylphenyl)-1,3-benzoxazole
CID 157219787
methane;2-methylidene-4-propan-2-yl-3H-1-benzofuran;2-methylidene-7-propan-2-yl-3H-1-benzofuran;bis(2-methylidene-4-propan-2-yl-1,3-dihydroindole);2-methylidene-8-propan-2-yl-1H-naphthalene;4-propan-2-yl-1H-benzimidazole;4-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-3,5-dihydro-2H-1,4-benzodioxepine;9-propan-2-yl-3,5-dihydro-2H-1,4-benzodioxepine;3-propan-2-yl-1H-indole;bis(4-propan-2-yl-1H-indole);7-propan-2-yl-1H-indole;8-propan-2-yl-2H-naphthalen-1-one;4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;8-propan-2-yl-3H-quinazolin-4-one;5-propan-2-yl-3H-quinolin-4-one;5-propan-2-ylquinoxaline;6-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepine;8-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 157224544
CID 157233457
CID 157233457
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1-benzothiophene;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-3,4-dihydro-2H-chromene;6-tert-butylisoquinoline;7-tert-butylisoquinoline;5-tert-butyl-1-methylbenzimidazole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-tert-butylquinoxaline
CID 157236005

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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline (CID 159037847) 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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline is CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncccc2c1.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)c1cccc2ccncc12.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cccc2ncoc12.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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline?
The InChIKey is JVRGLMSHPCAJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16.5C13H15N.4C12H16N2.2C11H14N2.4C11H13NO.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)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)12-6-4-5-10-7-8-14-9-11(10)12;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)8-5-4-6-9-10(8)13-7-12-9;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;5*4-9H,1-3H3;4*5-8H,1-4H3;2*4-7H,1-3H3,(H,12,13);4*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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline has a molecular weight of 3453.89 g/mol, XLogP of 61.07, 0 rotatable bonds, 2 hydrogen bond donors, and 27 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;7-tert-butyl-1,3-benzoxazole;8-tert-butylisoquinoline;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;5-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline is sourced from PubChem (CID 159037847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).