4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine

C224H323Cl3F8N23O19S8+ — CID 167558457

IUPAC4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(F)(F)F)nc1.CC(C)(C)c1ccc(Cl)nc1.CC(C)(C)c1ccc(S(C)(=O)=O)c(F)c1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1F.CC(C)(C)c1ccc(S(C)(=O)=O)nc1.CC(C)(C)c1ccc(S(C)(=O)=O)nc1F.CC(C)(C)c1ccnc(F)c1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1F.CC(C)(C)c1cnc(Cl)cn1.CC(C)(C)c1cnc(Cl)nc1.CC(C)(C)c1cnc(S(C)(=O)=O)nc1.CCc1cnc(N2CCC(C(C)(C)C)CC2)nc1.CO[n+]1ccc(C(C)(C)C)cc1.COc1cc(C(C)(C)C)ccn1.Cc1cc(S(C)(=O)=O)ccc1C(C)(C)C.Cc1cc(S(C)(=O)=O)ccc1C(C)(C)C.Cc1cnccc1C(C)(C)C.Cc1cnccc1C(C)(C)C.Cc1nc(S(C)(=O)=O)ccc1C(C)(C)C.Cn1ccc(C(C)(C)C)cc1=O
InChIInChI=1S/C15H25N3.2C12H18O2S.2C11H15FO2S.C11H17NO2S.C11H13N.C10H12F3N.C10H14FNO2S.C10H15NO2S.C10H16NO.2C10H15NO.2C10H15N.C9H12ClN.2C9H12FN.C9H14N2O2S.C9H13N.2C8H11ClN2/c1-5-12-10-16-14(17-11-12)18-8-6-13(7-9-18)15(2,3)4;2*1-9-8-10(15(5,13)14)6-7-11(9)12(2,3)4;1-11(2,3)8-5-6-10(9(12)7-8)15(4,13)14;1-11(2,3)9-6-5-8(7-10(9)12)15(4,13)14;1-8-9(11(2,3)4)6-7-10(12-8)15(5,13)14;1-11(2,3)10-6-4-9(8-12)5-7-10;1-9(2,3)7-4-5-8(14-6-7)10(11,12)13;1-10(2,3)7-5-6-8(12-9(7)11)15(4,13)14;1-10(2,3)8-5-6-9(11-7-8)14(4,12)13;1-10(2,3)9-5-7-11(12-4)8-6-9;1-10(2,3)8-5-6-11-9(7-8)12-4;1-10(2,3)8-5-6-11(4)9(12)7-8;2*1-8-7-11-6-5-9(8)10(2,3)4;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)7-4-5-11-6-8(7)10;1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)7-5-10-8(11-6-7)14(4,12)13;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)6-4-11-7(9)5-10-6;1-8(2,3)6-4-10-7(9)11-5-6/h10-11,13H,5-9H2,1-4H3;2*6-8H,1-5H3;2*5-7H,1-4H3;6-7H,1-5H3;4-7H,1-3H3;4-6H,1-3H3;5-6H,1-4H3;5-7H,1-4H3;5-8H,1-4H3;2*5-7H,1-4H3;2*5-7H,1-4H3;3*4-6H,1-3H3;5-6H,1-4H3;4-7H,1-3H3;2*4-5H,1-3H3/q;;;;;;;;;;+1;;;;;;;;;;;
InChIKeyDIADRQAPZOVJAC-UHFFFAOYSA-N
MW4157.07 g/mol
LogP53.05
Rot. Bonds12

About 4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine

4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine (PubChem CID 167558457) has the molecular formula C224H323Cl3F8N23O19S8+ and a molecular weight of 4157.07 g/mol. Its IUPAC name is 4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine
PubChem CID167558457
Molecular FormulaC224H323Cl3F8N23O19S8+
Molecular Weight4157.07 g/mol
Exact Mass4152.17
IUPAC Name4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(F)(F)F)nc1.CC(C)(C)c1ccc(Cl)nc1.CC(C)(C)c1ccc(S(C)(=O)=O)c(F)c1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1F.CC(C)(C)c1ccc(S(C)(=O)=O)nc1.CC(C)(C)c1ccc(S(C)(=O)=O)nc1F.CC(C)(C)c1ccnc(F)c1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1F.CC(C)(C)c1cnc(Cl)cn1.CC(C)(C)c1cnc(Cl)nc1.CC(C)(C)c1cnc(S(C)(=O)=O)nc1.CCc1cnc(N2CCC(C(C)(C)C)CC2)nc1.CO[n+]1ccc(C(C)(C)C)cc1.COc1cc(C(C)(C)C)ccn1.Cc1cc(S(C)(=O)=O)ccc1C(C)(C)C.Cc1cc(S(C)(=O)=O)ccc1C(C)(C)C.Cc1cnccc1C(C)(C)C.Cc1cnccc1C(C)(C)C.Cc1nc(S(C)(=O)=O)ccc1C(C)(C)C.Cn1ccc(C(C)(C)C)cc1=O
InChIInChI=1S/C15H25N3.2C12H18O2S.2C11H15FO2S.C11H17NO2S.C11H13N.C10H12F3N.C10H14FNO2S.C10H15NO2S.C10H16NO.2C10H15NO.2C10H15N.C9H12ClN.2C9H12FN.C9H14N2O2S.C9H13N.2C8H11ClN2/c1-5-12-10-16-14(17-11-12)18-8-6-13(7-9-18)15(2,3)4;2*1-9-8-10(15(5,13)14)6-7-11(9)12(2,3)4;1-11(2,3)8-5-6-10(9(12)7-8)15(4,13)14;1-11(2,3)9-6-5-8(7-10(9)12)15(4,13)14;1-8-9(11(2,3)4)6-7-10(12-8)15(5,13)14;1-11(2,3)10-6-4-9(8-12)5-7-10;1-9(2,3)7-4-5-8(14-6-7)10(11,12)13;1-10(2,3)7-5-6-8(12-9(7)11)15(4,13)14;1-10(2,3)8-5-6-9(11-7-8)14(4,12)13;1-10(2,3)9-5-7-11(12-4)8-6-9;1-10(2,3)8-5-6-11-9(7-8)12-4;1-10(2,3)8-5-6-11(4)9(12)7-8;2*1-8-7-11-6-5-9(8)10(2,3)4;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)7-4-5-11-6-8(7)10;1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)7-5-10-8(11-6-7)14(4,12)13;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)6-4-11-7(9)5-10-6;1-8(2,3)6-4-10-7(9)11-5-6/h10-11,13H,5-9H2,1-4H3;2*6-8H,1-5H3;2*5-7H,1-4H3;6-7H,1-5H3;4-7H,1-3H3;4-6H,1-3H3;5-6H,1-4H3;5-7H,1-4H3;5-8H,1-4H3;2*5-7H,1-4H3;2*5-7H,1-4H3;3*4-6H,1-3H3;5-6H,1-4H3;4-7H,1-3H3;2*4-5H,1-3H3/q;;;;;;;;;;+1;;;;;;;;;;;
InChIKeyDIADRQAPZOVJAC-UHFFFAOYSA-N
XLogP53.05
TPSA589.40 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds12
Heavy Atoms285
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004157.07
LogP ≤ 553.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Analyze 4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine;2-fluoro-4-propan-2-ylpyridine;4-propan-2-ylbenzonitrile
CID 158060965
2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;2-(4-tert-butylcyclohexyl)-5-ethylpyrimidine;4-tert-butyl-N,N-dimethylpiperidine-1-carboxamide;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine;2-fluoro-4-propan-2-ylpyridine;4-propan-2-ylbenzonitrile
CID 159613797
2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;1-tert-butyl-2-methyl-4-methylsulfonylbenzene;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile
CID 161987565
2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;4-tert-butyl-3-fluoro-N-methylbenzenesulfonamide;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;5-(4-tert-butyl-3-fluorophenyl)-4H-triazole;4-tert-butyl-2-methoxypyridine;tris(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;5-tert-butyl-1,3-thiazole;5-tert-butyl-2-(trifluoromethyl)pyridine;5-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 167640427
4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;4-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyridine;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyridine;2-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;4-tert-butylpyridin-2-amine;2-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile;4-tert-butyl-1H-pyridin-2-one;4-(5-tert-butyl-2-pyridinyl)morpholine;2-tert-butylpyrimidine;4-tert-butylpyrimidine
CID 158098348
4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;4-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyridine;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-6-methylsulfonylpyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;2-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;4-tert-butylpyridin-2-amine;2-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile;4-tert-butyl-1H-pyridin-2-one;4-(5-tert-butyl-2-pyridinyl)morpholine;2-tert-butylpyrimidine;4-tert-butylpyrimidine
CID 161641476

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine?
The IUPAC name of 4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine (CID 167558457) is 4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine?
The canonical SMILES for 4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine is CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(F)(F)F)nc1.CC(C)(C)c1ccc(Cl)nc1.CC(C)(C)c1ccc(S(C)(=O)=O)c(F)c1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1F.CC(C)(C)c1ccc(S(C)(=O)=O)nc1.CC(C)(C)c1ccc(S(C)(=O)=O)nc1F.CC(C)(C)c1ccnc(F)c1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1F.CC(C)(C)c1cnc(Cl)cn1.CC(C)(C)c1cnc(Cl)nc1.CC(C)(C)c1cnc(S(C)(=O)=O)nc1.CCc1cnc(N2CCC(C(C)(C)C)CC2)nc1.CO[n+]1ccc(C(C)(C)C)cc1.COc1cc(C(C)(C)C)ccn1.Cc1cc(S(C)(=O)=O)ccc1C(C)(C)C.Cc1cc(S(C)(=O)=O)ccc1C(C)(C)C.Cc1cnccc1C(C)(C)C.Cc1cnccc1C(C)(C)C.Cc1nc(S(C)(=O)=O)ccc1C(C)(C)C.Cn1ccc(C(C)(C)C)cc1=O.
What is the InChIKey of 4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine?
The InChIKey is DIADRQAPZOVJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3.2C12H18O2S.2C11H15FO2S.C11H17NO2S.C11H13N.C10H12F3N.C10H14FNO2S.C10H15NO2S.C10H16NO.2C10H15NO.2C10H15N.C9H12ClN.2C9H12FN.C9H14N2O2S.C9H13N.2C8H11ClN2/c1-5-12-10-16-14(17-11-12)18-8-6-13(7-9-18)15(2,3)4;2*1-9-8-10(15(5,13)14)6-7-11(9)12(2,3)4;1-11(2,3)8-5-6-10(9(12)7-8)15(4,13)14;1-11(2,3)9-6-5-8(7-10(9)12)15(4,13)14;1-8-9(11(2,3)4)6-7-10(12-8)15(5,13)14;1-11(2,3)10-6-4-9(8-12)5-7-10;1-9(2,3)7-4-5-8(14-6-7)10(11,12)13;1-10(2,3)7-5-6-8(12-9(7)11)15(4,13)14;1-10(2,3)8-5-6-9(11-7-8)14(4,12)13;1-10(2,3)9-5-7-11(12-4)8-6-9;1-10(2,3)8-5-6-11-9(7-8)12-4;1-10(2,3)8-5-6-11(4)9(12)7-8;2*1-8-7-11-6-5-9(8)10(2,3)4;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)7-4-5-11-6-8(7)10;1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)7-5-10-8(11-6-7)14(4,12)13;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)6-4-11-7(9)5-10-6;1-8(2,3)6-4-10-7(9)11-5-6/h10-11,13H,5-9H2,1-4H3;2*6-8H,1-5H3;2*5-7H,1-4H3;6-7H,1-5H3;4-7H,1-3H3;4-6H,1-3H3;5-6H,1-4H3;5-7H,1-4H3;5-8H,1-4H3;2*5-7H,1-4H3;2*5-7H,1-4H3;3*4-6H,1-3H3;5-6H,1-4H3;4-7H,1-3H3;2*4-5H,1-3H3/q;;;;;;;;;;+1;;;;;;;;;;;.
What are the key properties of 4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine?
4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine has a molecular weight of 4157.07 g/mol, XLogP of 53.05, 12 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzonitrile;2-tert-butyl-5-chloropyrazine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyrimidine;1-tert-butyl-2-fluoro-4-methylsulfonylbenzene;4-tert-butyl-2-fluoro-1-methylsulfonylbenzene;3-tert-butyl-2-fluoro-6-methylsulfonylpyridine;4-tert-butyl-2-fluoropyridine;4-tert-butyl-3-fluoropyridine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methoxypyridin-1-ium;bis(1-tert-butyl-2-methyl-4-methylsulfonylbenzene);3-tert-butyl-2-methyl-6-methylsulfonylpyridine;bis(4-tert-butyl-3-methylpyridine);4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyrimidine;2-(4-tert-butylpiperidin-1-yl)-5-ethylpyrimidine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 167558457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).