5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene

C192H243F3N19O11S+ — CID 160663735

IUPAC5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccccc1NC(=O)C1=CC=CC1.CC(C)(C)c1ccccc1NC(=O)C1=NC=CC1.CC(C)(C)c1ccccc1NC(=O)c1ccsc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC1=NCC(C(=O)Nc2ccccc2C(C)(C)C)=C1.CCn1nc(C)cc1C(=O)Nc1ccccc1C(C)(C)C.COc1ccc(C(C)(C)C)cc1.C[n+]1ccc(C(=O)Nc2ccccc2C(C)(C)C)[nH]1.Cn1cccc1C(=O)Nc1ccccc1C(C)(C)C.Cn1ccnc1C(=O)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C17H23N3O.2C16H20N2O.C16H19NO.C16H18.2C15H19N3O.C15H18N2O.C15H17NOS.C11H13F3.C11H14O2.C11H16O.2C9H13N/c1-6-20-15(11-12(2)19-20)16(21)18-14-10-8-7-9-13(14)17(3,4)5;1-16(2,3)12-8-5-6-9-13(12)17-15(19)14-10-7-11-18(14)4;1-11-9-12(10-17-11)15(19)18-14-8-6-5-7-13(14)16(2,3)4;1-16(2,3)13-10-6-7-11-14(13)17-15(18)12-8-4-5-9-12;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-15(2,3)11-7-5-6-8-12(11)17-14(19)13-16-9-10-18(13)4;1-15(2,3)11-7-5-6-8-12(11)16-14(19)13-9-10-18(4)17-13;1-15(2,3)11-7-4-5-8-12(11)17-14(18)13-9-6-10-16-13;1-15(2,3)12-6-4-5-7-13(12)16-14(17)11-8-9-18-10-11;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h7-11H,6H2,1-5H3,(H,18,21);5-11H,1-4H3,(H,17,19);5-9H,10H2,1-4H3,(H,18,19);4-8,10-11H,9H2,1-3H3,(H,17,18);4-12H,1-3H3;5-10H,1-4H3,(H,17,19);5-10H,1-4H3,(H,16,19);4-8,10H,9H2,1-3H3,(H,17,18);4-10H,1-3H3,(H,16,17);4-7H,1-3H3;4-6H,7H2,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3/p+1
InChIKeyUHBDWWOOQHPEJI-UHFFFAOYSA-O
MW3082.24 g/mol
LogP46.52
Rot. Bonds19

About 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene

5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene (PubChem CID 160663735) has the molecular formula C192H243F3N19O11S+ and a molecular weight of 3082.24 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene
PubChem CID160663735
Molecular FormulaC192H243F3N19O11S+
Molecular Weight3082.24 g/mol
Exact Mass3079.87
IUPAC Name5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccccc1NC(=O)C1=CC=CC1.CC(C)(C)c1ccccc1NC(=O)C1=NC=CC1.CC(C)(C)c1ccccc1NC(=O)c1ccsc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC1=NCC(C(=O)Nc2ccccc2C(C)(C)C)=C1.CCn1nc(C)cc1C(=O)Nc1ccccc1C(C)(C)C.COc1ccc(C(C)(C)C)cc1.C[n+]1ccc(C(=O)Nc2ccccc2C(C)(C)C)[nH]1.Cn1cccc1C(=O)Nc1ccccc1C(C)(C)C.Cn1ccnc1C(=O)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C17H23N3O.2C16H20N2O.C16H19NO.C16H18.2C15H19N3O.C15H18N2O.C15H17NOS.C11H13F3.C11H14O2.C11H16O.2C9H13N/c1-6-20-15(11-12(2)19-20)16(21)18-14-10-8-7-9-13(14)17(3,4)5;1-16(2,3)12-8-5-6-9-13(12)17-15(19)14-10-7-11-18(14)4;1-11-9-12(10-17-11)15(19)18-14-8-6-5-7-13(14)16(2,3)4;1-16(2,3)13-10-6-7-11-14(13)17-15(18)12-8-4-5-9-12;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-15(2,3)11-7-5-6-8-12(11)17-14(19)13-16-9-10-18(13)4;1-15(2,3)11-7-5-6-8-12(11)16-14(19)13-9-10-18(4)17-13;1-15(2,3)11-7-4-5-8-12(11)17-14(18)13-9-6-10-16-13;1-15(2,3)12-6-4-5-7-13(12)16-14(17)11-8-9-18-10-11;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h7-11H,6H2,1-5H3,(H,18,21);5-11H,1-4H3,(H,17,19);5-9H,10H2,1-4H3,(H,18,19);4-8,10-11H,9H2,1-3H3,(H,17,18);4-12H,1-3H3;5-10H,1-4H3,(H,17,19);5-10H,1-4H3,(H,16,19);4-8,10H,9H2,1-3H3,(H,17,18);4-10H,1-3H3,(H,16,17);4-7H,1-3H3;4-6H,7H2,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3/p+1
InChIKeyUHBDWWOOQHPEJI-UHFFFAOYSA-O
XLogP46.52
TPSA371.23 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003082.24
LogP ≤ 546.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene with MolForge

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Related Compounds

4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157243093
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-1H-indazole;6-tert-butyl-1H-isoindole;5-tert-butyl-2-methyl-1,3-benzoxazole;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 158641726
N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-ethylpyrrole-2-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-1,2-thiazole-5-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(1-fluoroethyl)pyrazole-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methylthiophene-3-carboxamide;N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-4-ethyl-1,2-thiazole-5-carboxamide
CID 159942626
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-1H-indazole;6-tert-butyl-1H-isoindole;5-tert-butyl-2-methyl-1,3-benzoxazole;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 161505078
5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)furan-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methylpropanamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-3-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-1H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine
CID 160522373
(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(9-methylpurin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]imidazolidine-2,4-dione
CID 160733336

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene (CID 160663735) is 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene is CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccccc1NC(=O)C1=CC=CC1.CC(C)(C)c1ccccc1NC(=O)C1=NC=CC1.CC(C)(C)c1ccccc1NC(=O)c1ccsc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC1=NCC(C(=O)Nc2ccccc2C(C)(C)C)=C1.CCn1nc(C)cc1C(=O)Nc1ccccc1C(C)(C)C.COc1ccc(C(C)(C)C)cc1.C[n+]1ccc(C(=O)Nc2ccccc2C(C)(C)C)[nH]1.Cn1cccc1C(=O)Nc1ccccc1C(C)(C)C.Cn1ccnc1C(=O)Nc1ccccc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene?
The InChIKey is UHBDWWOOQHPEJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N3O.2C16H20N2O.C16H19NO.C16H18.2C15H19N3O.C15H18N2O.C15H17NOS.C11H13F3.C11H14O2.C11H16O.2C9H13N/c1-6-20-15(11-12(2)19-20)16(21)18-14-10-8-7-9-13(14)17(3,4)5;1-16(2,3)12-8-5-6-9-13(12)17-15(19)14-10-7-11-18(14)4;1-11-9-12(10-17-11)15(19)18-14-8-6-5-7-13(14)16(2,3)4;1-16(2,3)13-10-6-7-11-14(13)17-15(18)12-8-4-5-9-12;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-15(2,3)11-7-5-6-8-12(11)17-14(19)13-16-9-10-18(13)4;1-15(2,3)11-7-5-6-8-12(11)16-14(19)13-9-10-18(4)17-13;1-15(2,3)11-7-4-5-8-12(11)17-14(18)13-9-6-10-16-13;1-15(2,3)12-6-4-5-7-13(12)16-14(17)11-8-9-18-10-11;1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h7-11H,6H2,1-5H3,(H,18,21);5-11H,1-4H3,(H,17,19);5-9H,10H2,1-4H3,(H,18,19);4-8,10-11H,9H2,1-3H3,(H,17,18);4-12H,1-3H3;5-10H,1-4H3,(H,17,19);5-10H,1-4H3,(H,16,19);4-8,10H,9H2,1-3H3,(H,17,18);4-10H,1-3H3,(H,16,17);4-7H,1-3H3;4-6H,7H2,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3/p+1.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene?
5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene has a molecular weight of 3082.24 g/mol, XLogP of 46.52, 19 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzodioxole;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-phenylbenzene;N-(2-tert-butylphenyl)cyclopenta-1,3-diene-1-carboxamide;N-(2-tert-butylphenyl)-2-ethyl-5-methylpyrazole-3-carboxamide;N-(2-tert-butylphenyl)-1-methylimidazole-2-carboxamide;N-(2-tert-butylphenyl)-2-methyl-1H-pyrazol-2-ium-5-carboxamide;N-(2-tert-butylphenyl)-1-methylpyrrole-2-carboxamide;N-(2-tert-butylphenyl)-5-methyl-2H-pyrrole-3-carboxamide;N-(2-tert-butylphenyl)-3H-pyrrole-2-carboxamide;N-(2-tert-butylphenyl)thiophene-3-carboxamide;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 160663735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).