1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole

C130H161N11O4S2 — CID 158741376

IUPAC1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole
SMILESCC(C)(C)c1ccn2ccccc12.CC(C)(C)c1coc2ccccc12.CC(C)(C)c1noc2ccccc12.CC(C)(C)c1nsc2ccccc12.CC(C)(C)c1occ2ccccc12.CC(C)(C)c1onc2ccccc12.CC(C)(C)c1snc2ccccc12.Cn1cc(C(C)(C)C)c2ccccc21.Cn1cc2ccccc2c1C(C)(C)C.Cn1nc(C(C)(C)C)c2ccccc21.Cn1nc2ccccc2c1C(C)(C)C
InChIInChI=1S/2C13H17N.2C12H16N2.C12H15N.2C12H14O.2C11H13NO.2C11H13NS/c1-13(2,3)11-9-14(4)12-8-6-5-7-10(11)12;1-13(2,3)12-11-8-6-5-7-10(11)9-14(12)4;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)11-9-7-5-6-8-10(9)13-14(11)4;1-12(2,3)10-7-9-13-8-5-4-6-11(10)13;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10/h2*5-9H,1-4H3;2*5-8H,1-4H3;4-9H,1-3H3;2*4-8H,1-3H3;4*4-7H,1-3H3
InChIKeyIMIMKKNWIJXBLJ-UHFFFAOYSA-N
MW2005.92 g/mol
LogP36.83
Rot. Bonds

About 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole

1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole (PubChem CID 158741376) has the molecular formula C130H161N11O4S2 and a molecular weight of 2005.92 g/mol. Its IUPAC name is 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole.

Molecular Properties

Compound Name1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole
PubChem CID158741376
Molecular FormulaC130H161N11O4S2
Molecular Weight2005.92 g/mol
Exact Mass2004.22
IUPAC Name1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole
SMILESCC(C)(C)c1ccn2ccccc12.CC(C)(C)c1coc2ccccc12.CC(C)(C)c1noc2ccccc12.CC(C)(C)c1nsc2ccccc12.CC(C)(C)c1occ2ccccc12.CC(C)(C)c1onc2ccccc12.CC(C)(C)c1snc2ccccc12.Cn1cc(C(C)(C)C)c2ccccc21.Cn1cc2ccccc2c1C(C)(C)C.Cn1nc(C(C)(C)C)c2ccccc21.Cn1nc2ccccc2c1C(C)(C)C
InChIInChI=1S/2C13H17N.2C12H16N2.C12H15N.2C12H14O.2C11H13NO.2C11H13NS/c1-13(2,3)11-9-14(4)12-8-6-5-7-10(11)12;1-13(2,3)12-11-8-6-5-7-10(11)9-14(12)4;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)11-9-7-5-6-8-10(9)13-14(11)4;1-12(2,3)10-7-9-13-8-5-4-6-11(10)13;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10/h2*5-9H,1-4H3;2*5-8H,1-4H3;4-9H,1-3H3;2*4-8H,1-3H3;4*4-7H,1-3H3
InChIKeyIMIMKKNWIJXBLJ-UHFFFAOYSA-N
XLogP36.83
TPSA154.03 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002005.92
LogP ≤ 536.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole with MolForge

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Related Compounds

2,3-Dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;2,3-dimethylfuran;3,4-dimethylfuran;2,3-dimethylnaphthalene;2,3-dimethylpyridine;2,3-dimethylthiophene;3,4-dimethylthiophene;1-methyl-2-(2-methylphenyl)benzene;1,2,3-trimethylindole;1,2,3-trimethylnaphthalene;1,3,4-trimethylpyrazole;1,2,3-trimethylpyrrole;1,3,4-trimethylpyrrole;1,2-xylene
CID 157173412
cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;methane;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;1-methyl-5-propan-2-yl-3,4-dihydropyridin-2-one;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylpyridin-2-one;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene
CID 157322238
4-cyclohexyl-2-pyrazol-2-id-3-ylpyridine;3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;4,5-dimethyl-2-phenylpyridine;2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;tetrakis(iridium);iridium(3+);4-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-id-1-yl]pyridine;3-phenyl-4,6-di(propan-2-yl)-1,2-benzothiazole;3-phenyl-4,6-di(propan-2-yl)-1,2-benzoxazole;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
CID 157371566
1-Tert-butyl-2-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole
CID 157585003
3-Tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole
CID 157594610
2,3-Dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;2,3-dimethylthiophene;3,4-dimethylthiophene;1-methyl-2-(2-methylphenyl)benzene;1,2,3-trimethylindole;1,3,4-trimethylpyrazole;1,2,3-trimethylpyrrole;1,3,4-trimethylpyrrole;1,2-xylene
CID 157847463
5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;2-(8-cyclopentyl-3H-dibenzothiophen-3-id-4-yl)-4-methylpyridine;3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;tris(iridium);iridium(3+);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;4-methyl-5-phenyl-2-phenylpyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
CID 157971700
2-Tert-butyl-1-benzothiophene;1-tert-butyl-4-fluoronaphthalene;6-tert-butylisoquinoline;6-tert-butyl-3-methyl-1,2-benzoxazole;6-tert-butyl-1-methylindole;1-tert-butylnaphthalene;6-tert-butyl-1-phenoxynaphthalene;6-tert-butyl-1-phenylmethoxynaphthalene;4-tert-butyl-1-phenylpyrazole;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline
CID 158320306
1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1,2-benzothiazole;6-methyl-1,2-benzothiazole;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;5-methyl-2,3-dihydro-1H-indene
CID 158860193
benzene;1,2-benzoxazole;ethane;furan;1H-indazole;1H-indole;naphthalene;quinoline;thiophene
CID 158934408
cumene;1,3-dimethyl-5-propan-2-ylpyrimidine-2,4-dione;methane;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene
CID 159080346
cumene;[(E)-3-methylbut-1-enyl]benzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-ylindazole;2-methylpropylbenzene;1-phenyl-4-propan-2-ylbenzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,1-benzoxazole;propan-2-ylcyclopentane;5-propan-2-yl-1H-indene;6-propan-2-yl-3H-indole;6-propan-2-ylindolizine;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;9-propan-2-ylphenanthrene
CID 159484883

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole?
The IUPAC name of 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole (CID 158741376) is 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole.
What is the SMILES notation for 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole?
The canonical SMILES for 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole is CC(C)(C)c1ccn2ccccc12.CC(C)(C)c1coc2ccccc12.CC(C)(C)c1noc2ccccc12.CC(C)(C)c1nsc2ccccc12.CC(C)(C)c1occ2ccccc12.CC(C)(C)c1onc2ccccc12.CC(C)(C)c1snc2ccccc12.Cn1cc(C(C)(C)C)c2ccccc21.Cn1cc2ccccc2c1C(C)(C)C.Cn1nc(C(C)(C)C)c2ccccc21.Cn1nc2ccccc2c1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole?
The InChIKey is IMIMKKNWIJXBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H17N.2C12H16N2.C12H15N.2C12H14O.2C11H13NO.2C11H13NS/c1-13(2,3)11-9-14(4)12-8-6-5-7-10(11)12;1-13(2,3)12-11-8-6-5-7-10(11)9-14(12)4;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)11-9-7-5-6-8-10(9)13-14(11)4;1-12(2,3)10-7-9-13-8-5-4-6-11(10)13;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-10-7-5-4-6-9(10)8-13-11;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10/h2*5-9H,1-4H3;2*5-8H,1-4H3;4-9H,1-3H3;2*4-8H,1-3H3;4*4-7H,1-3H3.
What are the key properties of 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole?
1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole has a molecular weight of 2005.92 g/mol, XLogP of 36.83, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-benzofuran;3-tert-butyl-1-benzofuran;3-tert-butyl-1,2-benzothiazole;3-tert-butyl-2,1-benzothiazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-2,1-benzoxazole;1-tert-butylindolizine;3-tert-butyl-1-methylindazole;3-tert-butyl-2-methylindazole;3-tert-butyl-1-methylindole;1-tert-butyl-2-methylisoindole is sourced from PubChem (CID 158741376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).