2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole

C78H120ClN8OS2+ — CID 157452350

IUPAC2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1ncccn1.CC(C)(C)c1nccs1.CC(C)(C)c1sccc1Cl.Cc1c[n+](O)cc(C)c1C(C)(C)C.Cc1cc(C)c(C(C)(C)C)c(C)c1C.Cc1cccnc1C(C)(C)C.Cc1cncc(C)c1C(C)(C)C.Cc1cncnc1C(C)(C)C
InChIInChI=1S/C14H22.C11H18NO.C11H17N.C10H15N.C9H14N2.C8H11ClS.C8H12N2.C7H11NS/c1-9-8-10(2)13(14(5,6)7)12(4)11(9)3;1-8-6-12(13)7-9(2)10(8)11(3,4)5;1-8-6-12-7-9(2)10(8)11(3,4)5;1-8-6-5-7-11-9(8)10(2,3)4;1-7-5-10-6-11-8(7)9(2,3)4;1-8(2,3)7-6(9)4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-8-4-5-9-6/h8H,1-7H3;6-7,13H,1-5H3;6-7H,1-5H3;5-7H,1-4H3;5-6H,1-4H3;4-5H,1-3H3;4-6H,1-3H3;4-5H,1-3H3/q;+1;;;;;;
InChIKeyBSYGVAMZMHQREY-UHFFFAOYSA-N
MW1285.46 g/mol
LogP22.02
Rot. Bonds

About 2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole

2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole (PubChem CID 157452350) has the molecular formula C78H120ClN8OS2+ and a molecular weight of 1285.46 g/mol. Its IUPAC name is 2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole
PubChem CID157452350
Molecular FormulaC78H120ClN8OS2+
Molecular Weight1285.46 g/mol
Exact Mass1283.87
IUPAC Name2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1ncccn1.CC(C)(C)c1nccs1.CC(C)(C)c1sccc1Cl.Cc1c[n+](O)cc(C)c1C(C)(C)C.Cc1cc(C)c(C(C)(C)C)c(C)c1C.Cc1cccnc1C(C)(C)C.Cc1cncc(C)c1C(C)(C)C.Cc1cncnc1C(C)(C)C
InChIInChI=1S/C14H22.C11H18NO.C11H17N.C10H15N.C9H14N2.C8H11ClS.C8H12N2.C7H11NS/c1-9-8-10(2)13(14(5,6)7)12(4)11(9)3;1-8-6-12(13)7-9(2)10(8)11(3,4)5;1-8-6-12-7-9(2)10(8)11(3,4)5;1-8-6-5-7-11-9(8)10(2,3)4;1-7-5-10-6-11-8(7)9(2,3)4;1-8(2,3)7-6(9)4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-8-4-5-9-6/h8H,1-7H3;6-7,13H,1-5H3;6-7H,1-5H3;5-7H,1-4H3;5-6H,1-4H3;4-5H,1-3H3;4-6H,1-3H3;4-5H,1-3H3/q;+1;;;;;;
InChIKeyBSYGVAMZMHQREY-UHFFFAOYSA-N
XLogP22.02
TPSA114.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.46
LogP ≤ 522.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole with MolForge

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Related Compounds

5-ethyl-2-propan-2-ylpyridine;3-ethyl-5-propan-2-yl-1,2,4-thiadiazole;4-ethyl-2-propan-2-yl-1,3-thiazole;5-ethyl-2-propan-2-yl-1,3-thiazole;1-methyl-1-(2-methylpropyl)cyclohexane;2-propan-2-yl-5-[(E)-prop-1-enyl]pyridine;2-propan-2-yl-5-[(E)-prop-1-enyl]pyrimidine;2-propan-2-yl-5-propylpyridine
CID 157098556
Methane;2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
CID 157150242
2,4-Diphenyl-6-[4-[1-(4-phenylphenyl)cyclohexyl]phenyl]-1,3,5-triazine;4-phenyl-6-(3-phenylphenyl)-2-[4-[3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]pentan-3-yl]phenyl]pyrimidine;4-phenyl-2-[4-[3-[4-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-ylpyrimidine;4-phenyl-2-[4-[3-[4-(4-phenyl-6-thiophen-2-ylpyrimidin-2-yl)phenyl]pentan-3-yl]phenyl]-6-thiophen-2-ylpyrimidine
CID 157458266
Bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
CID 157469041
2-Chloro-5-(2,2-dimethylpropyl)-4-methylpyridine;6-chloro-3-(2,2-dimethylpropyl)-2-methylpyridine;2-chloro-5-(2,2-dimethylpropyl)pyrimidine;2,6-dichloro-3-(2,2-dimethylpropyl)pyridine;5-(2,2-dimethylpropyl)-2,4-dimethyl-1,3-thiazole;3-(2,2-dimethylpropyl)-6-fluoro-2-methylpyridine;3-(2,2-dimethylpropyl)-2-methylpyridine;5-(2,2-dimethylpropyl)-4-methyl-1,3-thiazole
CID 157559277
2-methyl-1,3-benzothiazole;1-methylbicyclo[1.1.1]pentane;methylcyclohexane;1-methylcyclohexene;6-methyl-1H-indene;6-methyl-1H-isoindole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;5-methylpyrimidine;2-methyl-1,3-thiazole;2-methylthiophene;toluene
CID 157607664
4,5-Dimethylpyrimidine;bis(2,3-dimethylthiophene);ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;toluene
CID 157869279
2-Naphthalen-2-yl-4-[4-[3-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]pentan-3-yl]phenyl]-6-phenylpyrimidine;2-phenyl-4-(3-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine;2-phenyl-4-[4-[3-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-ylpyrimidine;2-phenyl-4-[4-[3-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]pentan-3-yl]phenyl]-6-thiophen-2-ylpyrimidine
CID 157880607
Bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
CID 158117181
2-(8-Tert-butyl-10-phenyl-14-pyrimidin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyrimidine;2-[10-(2,6-dimethylphenyl)-14-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaenyl]pyridine;2-(5,12-diphenyl-14-pyridin-2-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)pyridine;2-(14-naphthalen-1-yl-3-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)thiophene;1-(12-phenyl-5-heptacyclo[14.10.2.02,15.04,13.06,11.020,28.023,27]octacosa-1(26),2,4,6,8,10,12,14,16,18,20(28),21,23(27),24-tetradecaenyl)isoquinoline
CID 158150814
2-Tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butylpyridine;2-tert-butylpyrimidine
CID 158266232
4-Chloro-5-[6-(5-chloropyrimidin-2-yl)-2-pyridinyl]-2-pyridin-3-yl-1,3-thiazole;4-chloro-2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole;2-pyridin-3-yl-5-(6-pyrimidin-2-yl-2-pyridinyl)-1,3-thiazole
CID 158333704

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole?
The IUPAC name of 2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole (CID 157452350) is 2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole is CC(C)(C)c1ncccn1.CC(C)(C)c1nccs1.CC(C)(C)c1sccc1Cl.Cc1c[n+](O)cc(C)c1C(C)(C)C.Cc1cc(C)c(C(C)(C)C)c(C)c1C.Cc1cccnc1C(C)(C)C.Cc1cncc(C)c1C(C)(C)C.Cc1cncnc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole?
The InChIKey is BSYGVAMZMHQREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C11H18NO.C11H17N.C10H15N.C9H14N2.C8H11ClS.C8H12N2.C7H11NS/c1-9-8-10(2)13(14(5,6)7)12(4)11(9)3;1-8-6-12(13)7-9(2)10(8)11(3,4)5;1-8-6-12-7-9(2)10(8)11(3,4)5;1-8-6-5-7-11-9(8)10(2,3)4;1-7-5-10-6-11-8(7)9(2,3)4;1-8(2,3)7-6(9)4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-8-4-5-9-6/h8H,1-7H3;6-7,13H,1-5H3;6-7H,1-5H3;5-7H,1-4H3;5-6H,1-4H3;4-5H,1-3H3;4-6H,1-3H3;4-5H,1-3H3/q;+1;;;;;;.
What are the key properties of 2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole?
2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole has a molecular weight of 1285.46 g/mol, XLogP of 22.02, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-chlorothiophene;4-tert-butyl-3,5-dimethylpyridine;4-tert-butyl-1-hydroxy-3,5-dimethylpyridin-1-ium;2-tert-butyl-3-methylpyridine;4-tert-butyl-5-methylpyrimidine;2-tert-butylpyrimidine;2-tert-butyl-1,3,4,5-tetramethylbenzene;2-tert-butyl-1,3-thiazole is sourced from PubChem (CID 157452350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).