tert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine

C95H162N8O2 — CID 167569600

IUPACtert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccc2c(c1)COCC2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncc1.CC(C)c1cccnc1.Cn1cc(C(C)(C)C)ccc1=O.Cn1cnc2ccc(C(C)(C)C)cc21.Cn1nccc1C(C)(C)C
InChIInChI=1S/C13H18O.C12H16N2.C10H15NO.C10H14.2C9H13N.C8H14N2.C8H11N.8C2H6/c1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-12(2,3)9-5-6-10-11(7-9)14(4)8-13-10;1-10(2,3)8-5-6-9(12)11(4)7-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-5-6-9-10(7)4;1-7(2)8-4-3-5-9-6-8;8*1-2/h4-5,8H,6-7,9H2,1-3H3;5-8H,1-4H3;5-7H,1-4H3;4-8H,1-3H3;2*4-7H,1-3H3;5-6H,1-4H3;3-7H,1-2H3;8*1-2H3
InChIKeyFSRRSMHULSTBGC-UHFFFAOYSA-N
MW1448.39 g/mol
LogP27.48
Rot. Bonds1

About tert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine

tert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine (PubChem CID 167569600) has the molecular formula C95H162N8O2 and a molecular weight of 1448.39 g/mol. Its IUPAC name is tert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine.

Molecular Properties

Compound Nametert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine
PubChem CID167569600
Molecular FormulaC95H162N8O2
Molecular Weight1448.39 g/mol
Exact Mass1447.28
IUPAC Nametert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccc2c(c1)COCC2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncc1.CC(C)c1cccnc1.Cn1cc(C(C)(C)C)ccc1=O.Cn1cnc2ccc(C(C)(C)C)cc21.Cn1nccc1C(C)(C)C
InChIInChI=1S/C13H18O.C12H16N2.C10H15NO.C10H14.2C9H13N.C8H14N2.C8H11N.8C2H6/c1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-12(2,3)9-5-6-10-11(7-9)14(4)8-13-10;1-10(2,3)8-5-6-9(12)11(4)7-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-5-6-9-10(7)4;1-7(2)8-4-3-5-9-6-8;8*1-2/h4-5,8H,6-7,9H2,1-3H3;5-8H,1-4H3;5-7H,1-4H3;4-8H,1-3H3;2*4-7H,1-3H3;5-6H,1-4H3;3-7H,1-2H3;8*1-2H3
InChIKeyFSRRSMHULSTBGC-UHFFFAOYSA-N
XLogP27.48
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001448.39
LogP ≤ 527.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine with MolForge

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Related Compounds

5-tert-butyl-1-methylpyrazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane;methane
CID 158312334
4-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-1-methylpyridin-2-one;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;ethane;N-methyl-5-propan-2-ylpyrimidin-2-amine;5-propan-2-ylpyrimidine
CID 160551360
2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;tris(2,2-dimethylpropane)
CID 159293267
tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine
CID 159945817
1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine
CID 159309481
tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-2,3-dihydro-1H-indene;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;ethane
CID 159087796
2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 161423252
4-tert-butyl-2,6-dimethylpyridine;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;4-tert-butyl-2-methoxypyridine;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-methoxypyrimidine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-3-methylpyridazine;2-tert-butyl-6-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;5-tert-butyl-1-methylpyridin-2-one;5-tert-butyl-2-methylpyrimidine;2-(4-tert-butylpiperazin-1-yl)-N,N-dimethylethanamine;4-tert-butyl-2-propan-2-ylpyridine;4-tert-butyl-1H-pyrazole;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;5-tert-butylpyrimidin-2-amine;5-tert-butylpyrimidine;6-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;7-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine
CID 158134458
tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine
CID 157069723
1-(2-hydroxy-2-phenyl-2-pyridin-2-yl-1-pyridin-3-ylethyl)pyridin-2-one
CID 11530783
cumene;ethane;1-propan-2-ylpiperidin-2-one;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidin-2-one
CID 159188191
2-tert-butyl-5-methoxypyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;ethane;methane
CID 160529531

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine?
The IUPAC name of tert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine (CID 167569600) is tert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine.
What is the SMILES notation for tert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine?
The canonical SMILES for tert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine is CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccc2c(c1)COCC2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncc1.CC(C)c1cccnc1.Cn1cc(C(C)(C)C)ccc1=O.Cn1cnc2ccc(C(C)(C)C)cc21.Cn1nccc1C(C)(C)C.
What is the InChIKey of tert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine?
The InChIKey is FSRRSMHULSTBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.C12H16N2.C10H15NO.C10H14.2C9H13N.C8H14N2.C8H11N.8C2H6/c1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-12(2,3)9-5-6-10-11(7-9)14(4)8-13-10;1-10(2,3)8-5-6-9(12)11(4)7-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-5-6-9-10(7)4;1-7(2)8-4-3-5-9-6-8;8*1-2/h4-5,8H,6-7,9H2,1-3H3;5-8H,1-4H3;5-7H,1-4H3;4-8H,1-3H3;2*4-7H,1-3H3;5-6H,1-4H3;3-7H,1-2H3;8*1-2H3.
What are the key properties of tert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine?
tert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine has a molecular weight of 1448.39 g/mol, XLogP of 27.48, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;7-tert-butyl-3,4-dihydro-1H-isochromene;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyridin-2-one;2-tert-butylpyridine;4-tert-butylpyridine;ethane;3-propan-2-ylpyridine is sourced from PubChem (CID 167569600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).