2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole

C198H283Cl5N14O6S4 — CID 159459899

IUPAC2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole
SMILESCC(C)(C)/C=C/c1ccc(Cl)cc1.CC(C)(C)/C=C/c1ccc(Cl)s1.CC(C)(C)/C=C/c1ccc(NS(C)(=O)=O)cc1.CC(C)(C)/C=C/c1ccccn1.CC(C)(C)/C=C/c1cccnc1.CC(C)(C)/C=C/c1ccncc1.CC(C)(C)CCCNC(=O)c1ccc(Cl)cc1.CC(C)(C)CCCNC(=O)c1ccccc1.CC(C)(C)Cc1ccc(Cl)s1.CC(C)(C)Cc1ccccn1.CC(C)(C)Cc1cccnc1.CC(C)(C)Cc1ccncc1.CC(C)(C)c1ncccn1.CC(C)/C=C/c1ccccc1.CC(C)C1=CN=C(Cl)C1.CC1=C(C(C)C)CC=N1.CC1=CC=C(C(C)C)C1.COc1ccc(/C=C/C(C)(C)C)cc1.COc1cnc(C(C)C)s1
InChIInChI=1S/C14H20ClNO.C14H21NO.C13H19NO2S.C13H18O.C12H15Cl.3C11H15N.C11H14.C10H13ClS.3C10H15N.C9H13ClS.C9H14.C8H12N2.C8H13N.C7H10ClN.C7H11NOS/c1-14(2,3)9-4-10-16-13(17)11-5-7-12(15)8-6-11;1-14(2,3)10-7-11-15-13(16)12-8-5-4-6-9-12;1-13(2,3)10-9-11-5-7-12(8-6-11)14-17(4,15)16;1-13(2,3)10-9-11-5-7-12(14-4)8-6-11;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-11(2,3)7-4-10-5-8-12-9-6-10;1-11(2,3)7-6-10-5-4-8-12-9-10;1-11(2,3)8-7-10-6-4-5-9-12-10;1-10(2)8-9-11-6-4-3-5-7-11;1-10(2,3)7-6-8-4-5-9(11)12-8;1-10(2,3)8-9-4-6-11-7-5-9;1-10(2,3)7-9-5-4-6-11-8-9;1-10(2,3)8-9-6-4-5-7-11-9;1-9(2,3)6-7-4-5-8(10)11-7;1-7(2)9-5-4-8(3)6-9;1-8(2,3)7-9-5-4-6-10-7;1-6(2)8-4-5-9-7(8)3;1-5(2)6-3-7(8)9-4-6;1-5(2)7-8-4-6(9-3)10-7/h5-8H,4,9-10H2,1-3H3,(H,16,17);4-6,8-9H,7,10-11H2,1-3H3,(H,15,16);5-10,14H,1-4H3;5-10H,1-4H3;4-9H,1-3H3;3*4-9H,1-3H3;3-10H,1-2H3;4-7H,1-3H3;4-7H,8H2,1-3H3;4-6,8H,7H2,1-3H3;4-7H,8H2,1-3H3;4-5H,6H2,1-3H3;4-5,7H,6H2,1-3H3;4-6H,1-3H3;5-6H,4H2,1-3H3;4-5H,3H2,1-2H3;4-5H,1-3H3/b;;2*10-9+;9-8+;7-4+;7-6+;8-7+;9-8+;7-6+;;;;;;;;;
InChIKeyLULOPQXURVHNGG-JFGYQQEASA-N
MW3261.07 g/mol
LogP59.58
Rot. Bonds29

About 2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole

2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole (PubChem CID 159459899) has the molecular formula C198H283Cl5N14O6S4 and a molecular weight of 3261.07 g/mol. Its IUPAC name is 2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole.

Molecular Properties

Compound Name2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole
PubChem CID159459899
Molecular FormulaC198H283Cl5N14O6S4
Molecular Weight3261.07 g/mol
Exact Mass3255.96
IUPAC Name2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole
SMILESCC(C)(C)/C=C/c1ccc(Cl)cc1.CC(C)(C)/C=C/c1ccc(Cl)s1.CC(C)(C)/C=C/c1ccc(NS(C)(=O)=O)cc1.CC(C)(C)/C=C/c1ccccn1.CC(C)(C)/C=C/c1cccnc1.CC(C)(C)/C=C/c1ccncc1.CC(C)(C)CCCNC(=O)c1ccc(Cl)cc1.CC(C)(C)CCCNC(=O)c1ccccc1.CC(C)(C)Cc1ccc(Cl)s1.CC(C)(C)Cc1ccccn1.CC(C)(C)Cc1cccnc1.CC(C)(C)Cc1ccncc1.CC(C)(C)c1ncccn1.CC(C)/C=C/c1ccccc1.CC(C)C1=CN=C(Cl)C1.CC1=C(C(C)C)CC=N1.CC1=CC=C(C(C)C)C1.COc1ccc(/C=C/C(C)(C)C)cc1.COc1cnc(C(C)C)s1
InChIInChI=1S/C14H20ClNO.C14H21NO.C13H19NO2S.C13H18O.C12H15Cl.3C11H15N.C11H14.C10H13ClS.3C10H15N.C9H13ClS.C9H14.C8H12N2.C8H13N.C7H10ClN.C7H11NOS/c1-14(2,3)9-4-10-16-13(17)11-5-7-12(15)8-6-11;1-14(2,3)10-7-11-15-13(16)12-8-5-4-6-9-12;1-13(2,3)10-9-11-5-7-12(8-6-11)14-17(4,15)16;1-13(2,3)10-9-11-5-7-12(14-4)8-6-11;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-11(2,3)7-4-10-5-8-12-9-6-10;1-11(2,3)7-6-10-5-4-8-12-9-10;1-11(2,3)8-7-10-6-4-5-9-12-10;1-10(2)8-9-11-6-4-3-5-7-11;1-10(2,3)7-6-8-4-5-9(11)12-8;1-10(2,3)8-9-4-6-11-7-5-9;1-10(2,3)7-9-5-4-6-11-8-9;1-10(2,3)8-9-6-4-5-7-11-9;1-9(2,3)6-7-4-5-8(10)11-7;1-7(2)9-5-4-8(3)6-9;1-8(2,3)7-9-5-4-6-10-7;1-6(2)8-4-5-9-7(8)3;1-5(2)6-3-7(8)9-4-6;1-5(2)7-8-4-6(9-3)10-7/h5-8H,4,9-10H2,1-3H3,(H,16,17);4-6,8-9H,7,10-11H2,1-3H3,(H,15,16);5-10,14H,1-4H3;5-10H,1-4H3;4-9H,1-3H3;3*4-9H,1-3H3;3-10H,1-2H3;4-7H,1-3H3;4-7H,8H2,1-3H3;4-6,8H,7H2,1-3H3;4-7H,8H2,1-3H3;4-5H,6H2,1-3H3;4-5,7H,6H2,1-3H3;4-6H,1-3H3;5-6H,4H2,1-3H3;4-5H,3H2,1-2H3;4-5H,1-3H3/b;;2*10-9+;9-8+;7-4+;7-6+;8-7+;9-8+;7-6+;;;;;;;;;
InChIKeyLULOPQXURVHNGG-JFGYQQEASA-N
XLogP59.58
TPSA263.56 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms227
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003261.07
LogP ≤ 559.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-5-propan-2-yl-1H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;N-(4,4-dimethylpentyl)-4-methoxybenzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;2-methoxy-5-propan-2-ylthiophene;[(E)-3-methylbut-1-enyl]benzene;2-methyl-5-propan-2-yl-1H-pyrrole;5-propan-2-yl-4-(trifluoromethyl)-1H-imidazole
CID 158196617
1-Tert-butyl-2-chloro-4-ethylbenzene;tert-butylcyclohexane;(4-tert-butylcyclohexyl)methanamine;(3-tert-butyl-4-methoxyphenyl)methanamine;(3-tert-butyl-4-methylphenyl)methanamine;1-(4-tert-butylphenyl)ethanone;5-(4-tert-butylphenyl)-1,3-oxazole;3-tert-butylpiperidine;4-tert-butylpiperidine;(1-tert-butylpiperidin-3-yl)methanamine;1-tert-butyl-4-propylbenzene;3-tert-butylpyridin-2-amine;5-tert-butylpyridin-2-amine;bis(6-tert-butylpyridin-2-amine);5-tert-butylpyrimidine-2,4-diamine;4-tert-butyl-1,3-thiazol-2-amine;5-tert-butylthiophene-2-carboxamide
CID 162192224

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole?
The IUPAC name of 2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole (CID 159459899) is 2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole.
What is the SMILES notation for 2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole?
The canonical SMILES for 2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole is CC(C)(C)/C=C/c1ccc(Cl)cc1.CC(C)(C)/C=C/c1ccc(Cl)s1.CC(C)(C)/C=C/c1ccc(NS(C)(=O)=O)cc1.CC(C)(C)/C=C/c1ccccn1.CC(C)(C)/C=C/c1cccnc1.CC(C)(C)/C=C/c1ccncc1.CC(C)(C)CCCNC(=O)c1ccc(Cl)cc1.CC(C)(C)CCCNC(=O)c1ccccc1.CC(C)(C)Cc1ccc(Cl)s1.CC(C)(C)Cc1ccccn1.CC(C)(C)Cc1cccnc1.CC(C)(C)Cc1ccncc1.CC(C)(C)c1ncccn1.CC(C)/C=C/c1ccccc1.CC(C)C1=CN=C(Cl)C1.CC1=C(C(C)C)CC=N1.CC1=CC=C(C(C)C)C1.COc1ccc(/C=C/C(C)(C)C)cc1.COc1cnc(C(C)C)s1.
What is the InChIKey of 2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole?
The InChIKey is LULOPQXURVHNGG-JFGYQQEASA-N. The full InChI is InChI=1S/C14H20ClNO.C14H21NO.C13H19NO2S.C13H18O.C12H15Cl.3C11H15N.C11H14.C10H13ClS.3C10H15N.C9H13ClS.C9H14.C8H12N2.C8H13N.C7H10ClN.C7H11NOS/c1-14(2,3)9-4-10-16-13(17)11-5-7-12(15)8-6-11;1-14(2,3)10-7-11-15-13(16)12-8-5-4-6-9-12;1-13(2,3)10-9-11-5-7-12(8-6-11)14-17(4,15)16;1-13(2,3)10-9-11-5-7-12(14-4)8-6-11;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-11(2,3)7-4-10-5-8-12-9-6-10;1-11(2,3)7-6-10-5-4-8-12-9-10;1-11(2,3)8-7-10-6-4-5-9-12-10;1-10(2)8-9-11-6-4-3-5-7-11;1-10(2,3)7-6-8-4-5-9(11)12-8;1-10(2,3)8-9-4-6-11-7-5-9;1-10(2,3)7-9-5-4-6-11-8-9;1-10(2,3)8-9-6-4-5-7-11-9;1-9(2,3)6-7-4-5-8(10)11-7;1-7(2)9-5-4-8(3)6-9;1-8(2,3)7-9-5-4-6-10-7;1-6(2)8-4-5-9-7(8)3;1-5(2)6-3-7(8)9-4-6;1-5(2)7-8-4-6(9-3)10-7/h5-8H,4,9-10H2,1-3H3,(H,16,17);4-6,8-9H,7,10-11H2,1-3H3,(H,15,16);5-10,14H,1-4H3;5-10H,1-4H3;4-9H,1-3H3;3*4-9H,1-3H3;3-10H,1-2H3;4-7H,1-3H3;4-7H,8H2,1-3H3;4-6,8H,7H2,1-3H3;4-7H,8H2,1-3H3;4-5H,6H2,1-3H3;4-5,7H,6H2,1-3H3;4-6H,1-3H3;5-6H,4H2,1-3H3;4-5H,3H2,1-2H3;4-5H,1-3H3/b;;2*10-9+;9-8+;7-4+;7-6+;8-7+;9-8+;7-6+;;;;;;;;;.
What are the key properties of 2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole?
2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole has a molecular weight of 3261.07 g/mol, XLogP of 59.58, 29 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylpyrimidine;1-chloro-4-[(E)-3,3-dimethylbut-1-enyl]benzene;2-chloro-5-[(E)-3,3-dimethylbut-1-enyl]thiophene;4-chloro-N-(4,4-dimethylpentyl)benzamide;2-chloro-5-(2,2-dimethylpropyl)thiophene;2-chloro-4-propan-2-yl-3H-pyrrole;1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene;N-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]methanesulfonamide;2-[(E)-3,3-dimethylbut-1-enyl]pyridine;3-[(E)-3,3-dimethylbut-1-enyl]pyridine;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N-(4,4-dimethylpentyl)benzamide;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;5-methoxy-2-propan-2-yl-1,3-thiazole;[(E)-3-methylbut-1-enyl]benzene;1-methyl-4-propan-2-ylcyclopenta-1,3-diene;5-methyl-4-propan-2-yl-3H-pyrrole is sourced from PubChem (CID 159459899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).