1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole

C217H321Cl2F3N21O6S+ — CID 163685847

IUPAC1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole
SMILESCC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCN=C1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(N2CCOCC2)nc1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1Cl.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncnc1.CC(C)(C)c1cnn(Cc2ccccc2)c1.CC(F)(F)Oc1ccc(C(C)(C)C)cn1.COc1ccc(C(C)(C)C)cc1Cl.C[n+]1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)s1.Cn1cc(C(C)(C)C)cn1.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C14H18N2.C14H21NO.C13H20N2O.C11H15ClO.C11H15F2NO.C11H15F.C11H14O2.C10H16N.C10H15N.2C10H14.C9H12ClN.C9H13N.C9H14S.2C9H14.2C8H14N2.2C8H12N2.C8H13N.C7H12N2/c1-14(2,3)13-9-15-16(11-13)10-12-7-5-4-6-8-12;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-13(2,3)11-4-5-12(14-10-11)15-6-8-16-9-7-15;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-10(2,3)8-5-6-9(14-7-8)15-11(4,12)13;1-8-5-6-9(7-10(8)12)11(2,3)4;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)9-5-7-11(4)8-6-9;1-8-5-6-9(7-11-8)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-4-6-11-8(7)10;1-9(2,3)8-5-4-6-10-7-8;1-7-5-6-8(10-7)9(2,3)4;2*1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-5-9-10(4)6-7;2*1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-9-5-6/h4-9,11H,10H2,1-3H3;4-7H,8-11H2,1-3H3;4-5,10H,6-9H2,1-3H3;5-7H,1-4H3;5-7H,1-4H3;5-7H,1-4H3;4-6H,7H2,1-3H3;5-8H,1-4H3;5-7H,1-4H3;2*4-8H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;5-6H,1-4H3;2*4,6-7H,5H2,1-3H3;2*5-6H,1-4H3;2*4-6H,1-3H3;4,6H,5H2,1-3H3;4-5H,1-3H3,(H,8,9)/q;;;;;;;+1;;;;;;;;;;;;;;
InChIKeyJOUVRYPRRYFWSL-UHFFFAOYSA-N
MW3480.06 g/mol
LogP57.23
Rot. Bonds7

About 1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole

1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole (PubChem CID 163685847) has the molecular formula C217H321Cl2F3N21O6S+ and a molecular weight of 3480.06 g/mol. Its IUPAC name is 1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole.

Molecular Properties

Compound Name1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole
PubChem CID163685847
Molecular FormulaC217H321Cl2F3N21O6S+
Molecular Weight3480.06 g/mol
Exact Mass3476.45
IUPAC Name1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole
SMILESCC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCN=C1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(N2CCOCC2)nc1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1Cl.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncnc1.CC(C)(C)c1cnn(Cc2ccccc2)c1.CC(F)(F)Oc1ccc(C(C)(C)C)cn1.COc1ccc(C(C)(C)C)cc1Cl.C[n+]1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)s1.Cn1cc(C(C)(C)C)cn1.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C14H18N2.C14H21NO.C13H20N2O.C11H15ClO.C11H15F2NO.C11H15F.C11H14O2.C10H16N.C10H15N.2C10H14.C9H12ClN.C9H13N.C9H14S.2C9H14.2C8H14N2.2C8H12N2.C8H13N.C7H12N2/c1-14(2,3)13-9-15-16(11-13)10-12-7-5-4-6-8-12;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-13(2,3)11-4-5-12(14-10-11)15-6-8-16-9-7-15;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-10(2,3)8-5-6-9(14-7-8)15-11(4,12)13;1-8-5-6-9(7-10(8)12)11(2,3)4;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)9-5-7-11(4)8-6-9;1-8-5-6-9(7-11-8)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-4-6-11-8(7)10;1-9(2,3)8-5-4-6-10-7-8;1-7-5-6-8(10-7)9(2,3)4;2*1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-5-9-10(4)6-7;2*1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-9-5-6/h4-9,11H,10H2,1-3H3;4-7H,8-11H2,1-3H3;4-5,10H,6-9H2,1-3H3;5-7H,1-4H3;5-7H,1-4H3;5-7H,1-4H3;4-6H,7H2,1-3H3;5-8H,1-4H3;5-7H,1-4H3;2*4-8H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;5-6H,1-4H3;2*4,6-7H,5H2,1-3H3;2*5-6H,1-4H3;2*4-6H,1-3H3;4,6H,5H2,1-3H3;4-5H,1-3H3,(H,8,9)/q;;;;;;;+1;;;;;;;;;;;;;;
InChIKeyJOUVRYPRRYFWSL-UHFFFAOYSA-N
XLogP57.23
TPSA276.25 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds7
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003480.06
LogP ≤ 557.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole with MolForge

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Related Compounds

1-benzyl-4-tert-butylpyrazole;tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;3-tert-butyl-2-chloropyridine;2-tert-butylcyclopenta-1,3-diene;5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-1-methoxy-2-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);4-tert-butyl-1-methylpyridin-1-ium;4-(4-tert-butylphenyl)morpholine;5-tert-butylpyridin-2-amine;bis(3-tert-butylpyridine);4-(5-tert-butyl-2-pyridinyl)morpholine;bis(4-tert-butyl-2H-pyrrole)
CID 157562782
1-benzyl-4-tert-butylpyrazole;tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;1-(4-tert-butylphenyl)piperidine;5-tert-butyl-2-piperidin-1-ylpyridine;bis(3-tert-butylpyridine);4-tert-butylpyridine;bis(4-tert-butyl-2H-pyrrole)
CID 158611817
1-benzyl-4-tert-butylpyrazole;tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;4-tert-butyl-1,2-difluorobenzene;3-tert-butylfuran;bis(4-tert-butyl-1-methylpyrazole);4-tert-butyl-1-oxidopyridin-1-ium;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);5-tert-butylpyridin-2-amine;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);5-tert-butyl-2-(trifluoromethoxy)pyridine
CID 158849445
1-benzyl-4-tert-butylpyrazole;tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butylcyclopenta-1,3-diene;5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;2-tert-butyl-1,3-dimethylcyclopenta-1,3-diene;bis(4-tert-butyl-3,5-dimethyl-2H-pyrrole);4-tert-butyl-2-fluoro-1-methylbenzene;4-tert-butyl-1-methoxy-2-methylbenzene;2-tert-butyl-3-methylcyclopenta-1,3-diene;3-tert-butyl-1-methylcyclopenta-1,3-diene;bis(4-tert-butyl-1-methylpyrazole);4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;1-(4-tert-butylphenyl)piperidine;5-tert-butyl-2-piperidin-1-ylpyridine;bis(3-tert-butylpyridine);4-tert-butylpyridine;tris(4-tert-butyl-2H-pyrrole);3-tert-butylthiophene
CID 158975884
tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;2-chloro-4-methylpyridine;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-isoindole;4,5-dimethyl-1H-pyrazole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;1,4-dimethyl-5-(trifluoromethyl)pyrazole;bis(4,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole);3-ethyl-6-methyl-1H-isoindole;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;3-methyl-1H-indole;6-methyl-1H-isoindole;5-methyl-2-piperidin-1-ylpyridine;3-methylpyridine;4-(5-methyl-2-pyridinyl)morpholine;bis(4-methyl-5-(trifluoromethyl)-1H-pyrazole);bis(1,3,4,5-tetramethylpyrazole);1,3,6-trimethyl-1H-isoindole;1,3,4-trimethylpyrazole;1,4,5-trimethylpyrazole;bis(3,4,5-trimethyl-1H-pyrazole);1,3,4-trimethyl-5-(trifluoromethyl)pyrazole
CID 159232164
tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;2-chloro-4-methylpyridine;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-isoindole;4,5-dimethyl-1H-pyrazole;2,5-dimethylthiophene;bis(4,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole);3-ethyl-6-methyl-1H-isoindole;2-methoxy-4-methylthiophene;5-methyl-1,3-benzodioxole;1-methylimidazole;6-methyl-1H-indene;5-methyl-1H-indole;5-methyl-2-piperidin-1-ylpyridine;3-methylpyridine;4-(5-methyl-2-pyridinyl)morpholine;5-methylpyrimidin-2-amine;bis(4-methyl-5-(trifluoromethyl)-1H-pyrazole);1,3,6-trimethylindazole;bis(3,4,5-trimethyl-1H-pyrazole)
CID 161223665
1-benzyl-4-tert-butylpyrazole;tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;4-tert-butyl-1,2-difluorobenzene;3-tert-butylfuran;bis(4-tert-butyl-1-methylpyrazole);4-tert-butyl-1-oxidopyridin-1-ium;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);5-tert-butylpyridin-2-amine;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;5-tert-butyl-2-(trifluoromethoxy)pyridine
CID 161683988
1-benzyl-4-tert-butylpyrazole;tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;4-tert-butyl-1,2-difluorobenzene;3-tert-butylfuran;bis(4-tert-butyl-1-methylpyrazole);4-(4-tert-butylphenyl)morpholine;(4-tert-butylphenyl)-oxidoazanium;bis(4-tert-butyl-1H-pyrazole);5-tert-butylpyridin-2-amine;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butyl-2-(trifluoromethoxy)pyridine
CID 163427508
1-benzyl-4-tert-butylpyrazole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;2-tert-butylcyclopenta-1,3-diene;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-3,5-dimethyl-1H-pyrazole;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;tris(4-tert-butyl-1-methylpyrazole);2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;3-tert-butyl-2-methylthiophene;3-tert-butyl-4-methylthiophene;4-tert-butyl-2-methylthiophene;4-(4-tert-butylphenyl)morpholine;bis(4-tert-butyl-1H-pyrazole);3-tert-butylpyridine;4-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butylpyrimidine;3-tert-butyl-2H-pyrrole;4-tert-butyl-2H-pyrrole;3-tert-butylthiophene;5-tert-butyl-2-(trifluoromethoxy)pyridine
CID 163538599
tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;2-chloro-4-methylpyridine;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-isoindole;4,5-dimethyl-1H-pyrazole;2,5-dimethylthiophene;tris(4,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole);3-ethyl-6-methyl-1H-isoindole;2-methoxy-4-methylthiophene;5-methyl-1,3-benzodioxole;1-methylimidazole;6-methyl-1H-indene;5-methyl-1H-indole;5-methyl-2-piperidin-1-ylpyridine;3-methylpyridine;4-(5-methyl-2-pyridinyl)morpholine;5-methylpyrimidin-2-amine;4-methyl-5-(trifluoromethyl)-1H-pyrazole;1,3,6-trimethylindazole;bis(3,4,5-trimethyl-1H-pyrazole)
CID 164024044

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole?
The IUPAC name of 1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole (CID 163685847) is 1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole.
What is the SMILES notation for 1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole?
The canonical SMILES for 1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole is CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCN=C1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(N2CCOCC2)nc1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1Cl.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncnc1.CC(C)(C)c1cnn(Cc2ccccc2)c1.CC(F)(F)Oc1ccc(C(C)(C)C)cn1.COc1ccc(C(C)(C)C)cc1Cl.C[n+]1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)s1.Cn1cc(C(C)(C)C)cn1.Cn1cc(C(C)(C)C)cn1.
What is the InChIKey of 1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole?
The InChIKey is JOUVRYPRRYFWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.C14H21NO.C13H20N2O.C11H15ClO.C11H15F2NO.C11H15F.C11H14O2.C10H16N.C10H15N.2C10H14.C9H12ClN.C9H13N.C9H14S.2C9H14.2C8H14N2.2C8H12N2.C8H13N.C7H12N2/c1-14(2,3)13-9-15-16(11-13)10-12-7-5-4-6-8-12;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-13(2,3)11-4-5-12(14-10-11)15-6-8-16-9-7-15;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-10(2,3)8-5-6-9(14-7-8)15-11(4,12)13;1-8-5-6-9(7-10(8)12)11(2,3)4;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)9-5-7-11(4)8-6-9;1-8-5-6-9(7-11-8)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-4-6-11-8(7)10;1-9(2,3)8-5-4-6-10-7-8;1-7-5-6-8(10-7)9(2,3)4;2*1-9(2,3)8-6-4-5-7-8;2*1-8(2,3)7-5-9-10(4)6-7;2*1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-6-7;1-7(2,3)6-4-8-9-5-6/h4-9,11H,10H2,1-3H3;4-7H,8-11H2,1-3H3;4-5,10H,6-9H2,1-3H3;5-7H,1-4H3;5-7H,1-4H3;5-7H,1-4H3;4-6H,7H2,1-3H3;5-8H,1-4H3;5-7H,1-4H3;2*4-8H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;5-6H,1-4H3;2*4,6-7H,5H2,1-3H3;2*5-6H,1-4H3;2*4-6H,1-3H3;4,6H,5H2,1-3H3;4-5H,1-3H3,(H,8,9)/q;;;;;;;+1;;;;;;;;;;;;;;.
What are the key properties of 1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole?
1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole has a molecular weight of 3480.06 g/mol, XLogP of 57.23, 7 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-tert-butylpyrazole;bis(tert-butylbenzene);5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;3-tert-butyl-2-chloropyridine;bis(2-tert-butylcyclopenta-1,3-diene);5-tert-butyl-2-(1,1-difluoroethoxy)pyridine;4-tert-butyl-2-fluoro-1-methylbenzene;bis(4-tert-butyl-1-methylpyrazole);5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylpyridin-1-ium;2-tert-butyl-5-methylthiophene;4-(4-tert-butylphenyl)morpholine;4-tert-butyl-1H-pyrazole;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;bis(5-tert-butylpyrimidine);4-tert-butyl-2H-pyrrole is sourced from PubChem (CID 163685847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).