1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline

C242H368Cl3F4N16O6+ — CID 161469715

IUPAC1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C1CCCCC1.CC(C)Cc1ccccc1.CC(C)Cc1ccn(C)n1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(CO)cc1.CC(C)c1cccc2cccnc12.CC(C)c1cccc[n+]1O.CC(C)c1nc(-c2ccccc2)cc(=O)[nH]1.COc1ccccc1C(C)C.Cc1cc(=O)[nH]c(C(C)C)n1.Cc1cc(=O)[nH]c(C(C)C)n1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)C)ccc1F.Cc1cc(Cl)c(C(C)C)cc1Cl.Cc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1ccc(Cl)c(C(C)C)c1.Cc1ccc2nc(C(C)C)[nH]c2c1.Cc1cccc(C(C)C)c1.Cc1cccc(C)c1C(C)C.Cc1ccccc1C(C)C.Cc1ccnc(C(C)C)c1.[C-]#[N+]c1ccccc1C(C)C
InChIInChI=1S/C13H14N2O.C13H20.C12H13N.C11H13F3.C11H14N2.C11H16.C10H12Cl2.C10H13Cl.C10H13F.C10H11N.2C10H14O.3C10H14.3C9H13N.C9H18.2C8H12N2O.C8H14N2.C8H12NO.13CH4/c1-9(2)13-14-11(8-12(16)15-13)10-6-4-3-5-7-10;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11;1-8(2)11-9(3)6-5-7-10(11)4;1-6(2)8-5-9(11)7(3)4-10(8)12;1-7(2)9-6-8(3)4-5-10(9)11;1-7(2)9-4-5-10(11)8(3)6-9;2*1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-9(2)8-10-6-4-3-5-7-10;1-7(2)9-6-8(3)4-5-10-9;2*1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9;2*1-5(2)8-9-6(3)4-7(11)10-8;1-7(2)6-8-4-5-10(3)9-8;1-7(2)8-5-3-4-6-9(8)10;;;;;;;;;;;;;/h3-9H,1-2H3,(H,14,15,16);6-10H,1-5H3;3-9H,1-2H3;4-7H,1-3H3;4-7H,1-3H3,(H,12,13);5-8H,1-4H3;4-6H,1-3H3;2*4-7H,1-3H3;4-8H,1-2H3;4-8H,1-3H3;3-6,8,11H,7H2,1-2H3;2*4-8H,1-3H3;3-7,9H,8H2,1-2H3;3*4-7H,1-3H3;8-9H,3-7H2,1-2H3;2*4-5H,1-3H3,(H,9,10,11);4-5,7H,6H2,1-3H3;3-7,10H,1-2H3;13*1H4/q;;;;;;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;
InChIKeyRQVONDHFBSUCDO-UHFFFAOYSA-N
MW3780.06 g/mol
LogP74.03
Rot. Bonds28

About 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline

1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline (PubChem CID 161469715) has the molecular formula C242H368Cl3F4N16O6+ and a molecular weight of 3780.06 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline.

Molecular Properties

Compound Name1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline
PubChem CID161469715
Molecular FormulaC242H368Cl3F4N16O6+
Molecular Weight3780.06 g/mol
Exact Mass3775.80
IUPAC Name1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C1CCCCC1.CC(C)Cc1ccccc1.CC(C)Cc1ccn(C)n1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(CO)cc1.CC(C)c1cccc2cccnc12.CC(C)c1cccc[n+]1O.CC(C)c1nc(-c2ccccc2)cc(=O)[nH]1.COc1ccccc1C(C)C.Cc1cc(=O)[nH]c(C(C)C)n1.Cc1cc(=O)[nH]c(C(C)C)n1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)C)ccc1F.Cc1cc(Cl)c(C(C)C)cc1Cl.Cc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1ccc(Cl)c(C(C)C)c1.Cc1ccc2nc(C(C)C)[nH]c2c1.Cc1cccc(C(C)C)c1.Cc1cccc(C)c1C(C)C.Cc1ccccc1C(C)C.Cc1ccnc(C(C)C)c1.[C-]#[N+]c1ccccc1C(C)C
InChIInChI=1S/C13H14N2O.C13H20.C12H13N.C11H13F3.C11H14N2.C11H16.C10H12Cl2.C10H13Cl.C10H13F.C10H11N.2C10H14O.3C10H14.3C9H13N.C9H18.2C8H12N2O.C8H14N2.C8H12NO.13CH4/c1-9(2)13-14-11(8-12(16)15-13)10-6-4-3-5-7-10;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11;1-8(2)11-9(3)6-5-7-10(11)4;1-6(2)8-5-9(11)7(3)4-10(8)12;1-7(2)9-6-8(3)4-5-10(9)11;1-7(2)9-4-5-10(11)8(3)6-9;2*1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-9(2)8-10-6-4-3-5-7-10;1-7(2)9-6-8(3)4-5-10-9;2*1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9;2*1-5(2)8-9-6(3)4-7(11)10-8;1-7(2)6-8-4-5-10(3)9-8;1-7(2)8-5-3-4-6-9(8)10;;;;;;;;;;;;;/h3-9H,1-2H3,(H,14,15,16);6-10H,1-5H3;3-9H,1-2H3;4-7H,1-3H3;4-7H,1-3H3,(H,12,13);5-8H,1-4H3;4-6H,1-3H3;2*4-7H,1-3H3;4-8H,1-2H3;4-8H,1-3H3;3-6,8,11H,7H2,1-2H3;2*4-8H,1-3H3;3-7,9H,8H2,1-2H3;3*4-7H,1-3H3;8-9H,3-7H2,1-2H3;2*4-5H,1-3H3,(H,9,10,11);4-5,7H,6H2,1-3H3;3-7,10H,1-2H3;13*1H4/q;;;;;;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;
InChIKeyRQVONDHFBSUCDO-UHFFFAOYSA-N
XLogP74.03
TPSA293.24 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms271
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003780.06
LogP ≤ 574.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline with MolForge

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Launch Full Analysis

Related Compounds

6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)quinazolin-4-amine;6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-methylquinazolin-4-amine;7-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1-methylquinoxalin-2-one;7-[2-[3-(difluoromethoxy)phenyl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine;7-[2-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine;7-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 158323258
1-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;3-methylidene-1-propan-2-ylpiperazine;6-methyl-2-propan-2-yl-1H-benzimidazole;3-methyl-2-propan-2-ylfuran;bis(5-methyl-2-propan-2-ylpyridine);4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;bis(2-propan-2-ylpyrimidine);8-propan-2-ylquinoline;1-propan-2-yl-2-(trifluoromethoxy)benzene
CID 161087555
1-amino-7-methylisoquinoline-6-carboxamide;6-(aminomethyl)-7-methylisoquinolin-1-amine;2-chloro-3-methylnaphthalene;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;6-chloro-1-methylnaphthalene;7-chloro-1-methylnaphthalene;2-fluoro-N'-hydroxy-5-methylbenzenecarboximidamide;2-fluoro-3-methylnaphthalene;5-methoxy-2-methyl-N-pyridin-4-ylbenzamide;bis(6-methyl-1H-benzimidazole);5-methyl-1H-indazole;6-methyl-1H-indazole;3-methylnaphthalene-2-carboxamide;(3-methylnaphthalen-2-yl)methanamine;3-methylquinoline;4-methylquinoline;6-methylquinoline;7-methylquinoline;6-methylquinoxaline;toluene
CID 159286747
1-amino-7-methylisoquinoline-6-carboxamide;6-(aminomethyl)-7-methylisoquinolin-1-amine;6-chloro-7-methylisoquinolin-1-amine;2-chloro-3-methylnaphthalene;2-fluoro-N'-hydroxy-5-methylbenzenecarboximidamide;6-fluoro-7-methylisoquinolin-1-amine;2-fluoro-3-methylnaphthalene;5-methoxy-2-methyl-N-pyridin-4-ylbenzamide;bis(6-methyl-1H-benzimidazole);5-methyl-1H-indazole;6-methyl-1H-indazole;6-methylisoquinolin-1-amine;7-methylisoquinolin-1-amine;6-methylquinazolin-4-amine;7-methylquinazolin-4-amine;3-methylquinoline;4-methylquinoline;5-methylquinoline;6-methylquinoline;7-methylquinoline;6-methylquinoxaline;toluene
CID 160292130
16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167571483

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline?
The IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline (CID 161469715) is 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline.
What is the SMILES notation for 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline?
The canonical SMILES for 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline is C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C1CCCCC1.CC(C)Cc1ccccc1.CC(C)Cc1ccn(C)n1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(CO)cc1.CC(C)c1cccc2cccnc12.CC(C)c1cccc[n+]1O.CC(C)c1nc(-c2ccccc2)cc(=O)[nH]1.COc1ccccc1C(C)C.Cc1cc(=O)[nH]c(C(C)C)n1.Cc1cc(=O)[nH]c(C(C)C)n1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)C)ccc1F.Cc1cc(Cl)c(C(C)C)cc1Cl.Cc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1ccc(Cl)c(C(C)C)c1.Cc1ccc2nc(C(C)C)[nH]c2c1.Cc1cccc(C(C)C)c1.Cc1cccc(C)c1C(C)C.Cc1ccccc1C(C)C.Cc1ccnc(C(C)C)c1.[C-]#[N+]c1ccccc1C(C)C.
What is the InChIKey of 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline?
The InChIKey is RQVONDHFBSUCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O.C13H20.C12H13N.C11H13F3.C11H14N2.C11H16.C10H12Cl2.C10H13Cl.C10H13F.C10H11N.2C10H14O.3C10H14.3C9H13N.C9H18.2C8H12N2O.C8H14N2.C8H12NO.13CH4/c1-9(2)13-14-11(8-12(16)15-13)10-6-4-3-5-7-10;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11;1-8(2)11-9(3)6-5-7-10(11)4;1-6(2)8-5-9(11)7(3)4-10(8)12;1-7(2)9-6-8(3)4-5-10(9)11;1-7(2)9-4-5-10(11)8(3)6-9;2*1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-9(2)8-10-6-4-3-5-7-10;1-7(2)9-6-8(3)4-5-10-9;2*1-7(2)9-5-4-8(3)6-10-9;1-8(2)9-6-4-3-5-7-9;2*1-5(2)8-9-6(3)4-7(11)10-8;1-7(2)6-8-4-5-10(3)9-8;1-7(2)8-5-3-4-6-9(8)10;;;;;;;;;;;;;/h3-9H,1-2H3,(H,14,15,16);6-10H,1-5H3;3-9H,1-2H3;4-7H,1-3H3;4-7H,1-3H3,(H,12,13);5-8H,1-4H3;4-6H,1-3H3;2*4-7H,1-3H3;4-8H,1-2H3;4-8H,1-3H3;3-6,8,11H,7H2,1-2H3;2*4-8H,1-3H3;3-7,9H,8H2,1-2H3;3*4-7H,1-3H3;8-9H,3-7H2,1-2H3;2*4-5H,1-3H3,(H,9,10,11);4-5,7H,6H2,1-3H3;3-7,10H,1-2H3;13*1H4/q;;;;;;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;.
What are the key properties of 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline?
1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline has a molecular weight of 3780.06 g/mol, XLogP of 74.03, 28 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-methyl-2-propan-2-ylbenzene;1,4-dichloro-2-methyl-5-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-hydroxy-2-propan-2-ylpyridin-1-ium;1-isocyano-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)pyrazole;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-methyl-2-propan-2-yl-1H-benzimidazole;4-methyl-2-propan-2-ylpyridine;bis(5-methyl-2-propan-2-ylpyridine);bis(4-methyl-2-propan-2-yl-1H-pyrimidin-6-one);1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;4-phenyl-2-propan-2-yl-1H-pyrimidin-6-one;propan-2-ylcyclohexane;(4-propan-2-ylphenyl)methanol;8-propan-2-ylquinoline is sourced from PubChem (CID 161469715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).