tert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene

C185H267ClN8O10S — CID 158861032

IUPACtert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene
SMILESCC(C)(C)/C=C/c1ccccc1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(CN2CCOCC2)cc1.CC(C)(C)c1ccc(Cl)s1.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccncc1.CN(C)c1ncc(C(C)(C)C)cn1.COCc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C.COc1ncc(C(C)(C)C)cn1.Cc1noc(C)c1C(C)(C)C
InChIInChI=1S/C16H18.C15H23NO.C12H16O2.C12H16O.C12H18O.C12H16.3C11H16O.C10H17N3.C10H14.C9H14N2O.C9H15NO.C9H13N.2C9H14.C8H11ClS/c1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-15(2,3)14-6-4-13(5-7-14)12-16-8-10-17-11-9-16;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)11-7-5-10(6-8-11)9-13-4;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-7-5-6-8-10(9)12-4;1-10(2,3)8-6-11-9(12-7-8)13(4)5;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-10-8(12-4)11-6-7;1-6-8(9(3,4)5)7(2)11-10-6;1-9(2,3)8-4-6-10-7-5-8;2*1-9(2,3)8-6-4-5-7-8;1-8(2,3)6-4-5-7(9)10-6/h4-12H,1-3H3;4-7H,8-12H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;5-8H,9H2,1-4H3;4-10H,1-3H3;3*5-8H,1-4H3;6-7H,1-5H3;4-8H,1-3H3;5-6H,1-4H3;1-5H3;4-7H,1-3H3;2*4,6-7H,5H2,1-3H3;4-5H,1-3H3/b;;;;;10-9+;;;;;;;;;;;
InChIKeyJAQQXPGBWYAYTL-AVYFPZTFSA-N
MW2830.74 g/mol
LogP50.11
Rot. Bonds11

About tert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene

tert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene (PubChem CID 158861032) has the molecular formula C185H267ClN8O10S and a molecular weight of 2830.74 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene.

Molecular Properties

Compound Nametert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene
PubChem CID158861032
Molecular FormulaC185H267ClN8O10S
Molecular Weight2830.74 g/mol
Exact Mass2828.00
IUPAC Nametert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene
SMILESCC(C)(C)/C=C/c1ccccc1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(CN2CCOCC2)cc1.CC(C)(C)c1ccc(Cl)s1.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccncc1.CN(C)c1ncc(C(C)(C)C)cn1.COCc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C.COc1ncc(C(C)(C)C)cn1.Cc1noc(C)c1C(C)(C)C
InChIInChI=1S/C16H18.C15H23NO.C12H16O2.C12H16O.C12H18O.C12H16.3C11H16O.C10H17N3.C10H14.C9H14N2O.C9H15NO.C9H13N.2C9H14.C8H11ClS/c1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-15(2,3)14-6-4-13(5-7-14)12-16-8-10-17-11-9-16;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)11-7-5-10(6-8-11)9-13-4;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-7-5-6-8-10(9)12-4;1-10(2,3)8-6-11-9(12-7-8)13(4)5;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-10-8(12-4)11-6-7;1-6-8(9(3,4)5)7(2)11-10-6;1-9(2,3)8-4-6-10-7-5-8;2*1-9(2,3)8-6-4-5-7-8;1-8(2,3)6-4-5-7(9)10-6/h4-12H,1-3H3;4-7H,8-12H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;5-8H,9H2,1-4H3;4-10H,1-3H3;3*5-8H,1-4H3;6-7H,1-5H3;4-8H,1-3H3;5-6H,1-4H3;1-5H3;4-7H,1-3H3;2*4,6-7H,5H2,1-3H3;4-5H,1-3H3/b;;;;;10-9+;;;;;;;;;;;
InChIKeyJAQQXPGBWYAYTL-AVYFPZTFSA-N
XLogP50.11
TPSA180.03 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms205
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002830.74
LogP ≤ 550.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze tert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene?
The IUPAC name of tert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene (CID 158861032) is tert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene.
What is the SMILES notation for tert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene?
The canonical SMILES for tert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene is CC(C)(C)/C=C/c1ccccc1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(CN2CCOCC2)cc1.CC(C)(C)c1ccc(Cl)s1.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccncc1.CN(C)c1ncc(C(C)(C)C)cn1.COCc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C.COc1ncc(C(C)(C)C)cn1.Cc1noc(C)c1C(C)(C)C.
What is the InChIKey of tert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene?
The InChIKey is JAQQXPGBWYAYTL-AVYFPZTFSA-N. The full InChI is InChI=1S/C16H18.C15H23NO.C12H16O2.C12H16O.C12H18O.C12H16.3C11H16O.C10H17N3.C10H14.C9H14N2O.C9H15NO.C9H13N.2C9H14.C8H11ClS/c1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-15(2,3)14-6-4-13(5-7-14)12-16-8-10-17-11-9-16;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)11-7-5-10(6-8-11)9-13-4;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-7-5-6-8-10(9)12-4;1-10(2,3)8-6-11-9(12-7-8)13(4)5;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-10-8(12-4)11-6-7;1-6-8(9(3,4)5)7(2)11-10-6;1-9(2,3)8-4-6-10-7-5-8;2*1-9(2,3)8-6-4-5-7-8;1-8(2,3)6-4-5-7(9)10-6/h4-12H,1-3H3;4-7H,8-12H2,1-3H3;4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;5-8H,9H2,1-4H3;4-10H,1-3H3;3*5-8H,1-4H3;6-7H,1-5H3;4-8H,1-3H3;5-6H,1-4H3;1-5H3;4-7H,1-3H3;2*4,6-7H,5H2,1-3H3;4-5H,1-3H3/b;;;;;10-9+;;;;;;;;;;;.
What are the key properties of tert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene?
tert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene has a molecular weight of 2830.74 g/mol, XLogP of 50.11, 11 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;2-tert-butyl-5-chlorothiophene;bis(2-tert-butylcyclopenta-1,3-diene);6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-3,5-dimethyl-1,2-oxazole;5-tert-butyl-N,N-dimethylpyrimidin-2-amine;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-phenylbenzene;4-[(4-tert-butylphenyl)methyl]morpholine;4-tert-butylpyridine;[(E)-3,3-dimethylbut-1-enyl]benzene is sourced from PubChem (CID 158861032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).