tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline

C106H137N11O5 — CID 158035897

IUPACtert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline
SMILESCC(C)(C)c1ccc2[nH]c(=O)[nH]c2c1.CC(C)(C)c1ccc2c(c1)CNC2=O.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cncnc2c1.CC(C)(C)c1ccc2nnccc2c1.CC(C)(C)c1ccc2oncc2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1
InChIInChI=1S/2C12H14N2.C12H15NO.C11H14N2O.C11H13NO.C11H14O2.C10H14.3C9H13N/c1-12(2,3)10-5-4-9-7-13-8-14-11(9)6-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-14-11;1-12(2,3)9-4-5-10-8(6-9)7-13-11(10)14;1-11(2,3)7-4-5-8-9(6-7)13-10(14)12-8;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8/h2*4-8H,1-3H3;4-6H,7H2,1-3H3,(H,13,14);4-6H,1-3H3,(H2,12,13,14);4-7H,1-3H3;4-6H,7H2,1-3H3;4-8H,1-3H3;3*4-7H,1-3H3
InChIKeyFHSWONHTPBPUIW-UHFFFAOYSA-N
MW1645.33 g/mol
LogP26.20
Rot. Bonds

About tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline

tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline (PubChem CID 158035897) has the molecular formula C106H137N11O5 and a molecular weight of 1645.33 g/mol. Its IUPAC name is tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline.

Molecular Properties

Compound Nametert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline
PubChem CID158035897
Molecular FormulaC106H137N11O5
Molecular Weight1645.33 g/mol
Exact Mass1644.08
IUPAC Nametert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline
SMILESCC(C)(C)c1ccc2[nH]c(=O)[nH]c2c1.CC(C)(C)c1ccc2c(c1)CNC2=O.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cncnc2c1.CC(C)(C)c1ccc2nnccc2c1.CC(C)(C)c1ccc2oncc2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1
InChIInChI=1S/2C12H14N2.C12H15NO.C11H14N2O.C11H13NO.C11H14O2.C10H14.3C9H13N/c1-12(2,3)10-5-4-9-7-13-8-14-11(9)6-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-14-11;1-12(2,3)9-4-5-10-8(6-9)7-13-11(10)14;1-11(2,3)7-4-5-8-9(6-7)13-10(14)12-8;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8/h2*4-8H,1-3H3;4-6H,7H2,1-3H3,(H,13,14);4-6H,1-3H3,(H2,12,13,14);4-7H,1-3H3;4-6H,7H2,1-3H3;4-8H,1-3H3;3*4-7H,1-3H3
InChIKeyFHSWONHTPBPUIW-UHFFFAOYSA-N
XLogP26.20
TPSA212.47 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001645.33
LogP ≤ 526.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline with MolForge

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Related Compounds

2,2-difluoro-4-propan-2-yl-1,3-benzodioxole;5,7-dimethyl-4-propan-2-yl-2,3-dihydro-1H-indene;2,3-dimethyl-4-propan-2-ylquinoline;1,3-dimethyl-4-propan-2-ylquinolin-2-one;2-ethyl-3-methyl-4-propan-2-yl-1,7-naphthyridine;2-ethyl-3-methyl-4-propan-2-ylquinoline;3-methoxy-2-methyl-4-propan-2-ylquinoline;6-methoxy-5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;6-methyl-5-propan-2-ylquinoline;7-methyl-8-propan-2-ylquinoline;3-methyl-4-propan-2-yl-1H-quinolin-2-one;4-propan-2-yl-2,1,3-benzoxadiazole;5-propan-2-ylphthalazine;4-propan-2-ylpyrazolo[1,5-a]pyridine;5-propan-2-ylquinazoline;2,3,6-trimethyl-4-propan-2-ylquinoline
CID 160546848
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
1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;5-methyl-1,2-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylcinnoline;7-methylisoquinoline;2-methylnaphthalene;6-methylphthalazine;6-methylquinazoline;6-methylquinoline;6-methylquinoxaline
CID 157277947
1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;N,1-dimethyl-5-propan-2-ylindazol-3-amine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-methyl-7-(4-propan-2-yl-2-pyridinyl)isoquinolin-1-one;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;7-(4-propan-2-yl-2-pyridinyl)-2H-isoquinolin-1-one;6-(4-propan-2-yl-2-pyridinyl)-1,6-naphthyridin-5-one
CID 157342185
CID 157461780
CID 157461780
5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;6-propan-2-yl-1H-indazole;5-propan-2-ylisoindole-1,3-dione;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 157512708
3,5-dimethyl-2H-indazole;5,6-dimethyl-1H-indazole;5,7-dimethyl-1H-indazole;5-methyl-1,3-benzodioxole;5-methyl-2H-benzotriazole;5-methyl-1,2-benzoxazole;5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-1,3-dihydroindol-2-one;3-methyl-2H-indazole;5-methyl-1H-indazole;6-methyl-1H-indole;4-methylisoquinoline;5-(3-methylphenyl)-1,3-oxazole;5-(3-methylphenyl)-1H-pyrazole;2-(3-methylphenyl)pyridine;3-(3-methylphenyl)pyridine;5-(3-methylphenyl)-2H-tetrazole;toluene
CID 158032179
tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-3H-1,3-benzothiazol-2-one;5-tert-butyl-1,2-benzoxazole;6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;5-tert-butyl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;6-tert-butylisoquinoline;2-tert-butyl-1,6-naphthyridine;6-tert-butylphthalazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline;2-tert-butyl-[1,3]thiazolo[5,4-c]pyridine;2-tert-butylthieno[2,3-c]pyridine;methane
CID 158151360
1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1,5-di(propan-2-yl)benzimidazole;2,5-di(propan-2-yl)-1,3-benzodioxole;3,6-di(propan-2-yl)-1-benzofuran;1,5-di(propan-2-yl)indazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;3,5-di(propan-2-yl)-1,2-oxazole;2,5-di(propan-2-yl)pyrazine;3,6-di(propan-2-yl)pyridazine;3,5-di(propan-2-yl)-1H-pyridin-2-one;bis(3,6-di(propan-2-yl)-1H-pyridin-2-one);3,6-di(propan-2-yl)-1H-quinoxalin-2-one;1,4-di(propan-2-yl)triazole;ethane;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1H-quinoxalin-2-one
CID 158436610
4,7-dimethyl-2-propan-2-ylquinazoline;1,2,3,4,5,6,7-heptamethyl-8-propan-2-ylnaphthalene;6-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine;6-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine;6-methyl-3-propan-2-yl-[1,2,4]triazolo[4,3-b][1,2,4]triazine;4-propan-2-yl-2,4-dihydropyrrol-3-one;1-propan-2-ylpyrrolidin-2-one;3-propan-2-ylquinazolin-4-one;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine;2,3,5,6-tetramethyl-4-propan-2-yloxane;2,3,5,6-tetramethyl-4-propan-2-ylpiperidine;4,5,7-trimethyl-6-propan-2-yl-1,3-benzodioxole;4,5,7-trimethyl-6-propan-2-yl-1-benzofuran;6,7,8-trimethyl-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine;4,5,7-trimethyl-6-propan-2-yl-1,3-dihydroindol-2-one;4,6,7-trimethyl-5-propan-2-yl-1H-indene
CID 158471956
5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one;6-propan-2-yl-1,3-dihydroindol-2-one;7-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one;5-propan-2-yl-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;6-propan-2-yl-3,4-dihydro-1H-quinolin-2-one;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;5-propan-2-ylisoindole-1,3-dione;7-propan-2-ylisoquinoline;7-propan-2-yl-2H-isoquinolin-1-one;3-propan-2-yl-1,8-naphthyridine;6-propan-2-ylpyrido[2,3-b]pyrazine;6-propan-2-ylpyrido[3,4-d]pyrimidine;6-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;7-propan-2-ylquinazoline;6-propan-2-yl-1H-quinazolin-2-one;7-propan-2-ylquinoline;6-propan-2-ylquinoxaline;6-propan-2-yl-1H-quinoxalin-2-one
CID 158497030
5-tert-butyl-3H-1-benzofuran-2-one;6-tert-butylcinnoline;7-tert-butylcinnoline;5-tert-butyl-1H-indazole;6-tert-butylisoquinoline;7-tert-butylisoquinoline;7-tert-butyl-2H-isoquinolin-1-one;6-tert-butyl-1-methylquinolin-2-one;2-tert-butyl-3-methylquinoxaline;6-tert-butyl-4H-naphthalen-1-one;6-tert-butylphthalazine;6-tert-butylquinazoline;7-tert-butylquinazoline;6-tert-butyl-1H-quinazoline-2,4-dione;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline;6-tert-butyl-1H-quinolin-2-one;6-tert-butylquinoxaline;ethane
CID 158543395

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline?
The IUPAC name of tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline (CID 158035897) is tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline.
What is the SMILES notation for tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline?
The canonical SMILES for tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline is CC(C)(C)c1ccc2[nH]c(=O)[nH]c2c1.CC(C)(C)c1ccc2c(c1)CNC2=O.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cncnc2c1.CC(C)(C)c1ccc2nnccc2c1.CC(C)(C)c1ccc2oncc2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.
What is the InChIKey of tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline?
The InChIKey is FHSWONHTPBPUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14N2.C12H15NO.C11H14N2O.C11H13NO.C11H14O2.C10H14.3C9H13N/c1-12(2,3)10-5-4-9-7-13-8-14-11(9)6-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-14-11;1-12(2,3)9-4-5-10-8(6-9)7-13-11(10)14;1-11(2,3)7-4-5-8-9(6-7)13-10(14)12-8;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8/h2*4-8H,1-3H3;4-6H,7H2,1-3H3,(H,13,14);4-6H,1-3H3,(H2,12,13,14);4-7H,1-3H3;4-6H,7H2,1-3H3;4-8H,1-3H3;3*4-7H,1-3H3.
What are the key properties of tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline?
tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline has a molecular weight of 1645.33 g/mol, XLogP of 26.20, 0 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;7-tert-butylquinazoline is sourced from PubChem (CID 158035897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).