tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline

C121H177N17S2 — CID 158344040

IUPACtert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccs1.CC(C)(C)c1ccsc1.CC(C)C1=CCN=C1.CC(C)C1=NCC=C1.CC(C)c1cccnc1.CC(C)c1ccn(C)n1.CC(C)c1ccncc1.CC(C)c1ccnnc1.CC(C)c1cnc2ccccc2c1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC1=CC(C(C)C)=NC1.Cc1cc(C(C)C)nn1C
InChIInChI=1S/C12H13N.C10H14.C9H13N.C8H14N2.C8H13N.2C8H11N.2C8H12S.C7H10N2.C7H12N2.2C7H10N2.2C7H11N/c1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8;1-6(2)8-5-7(3)10(4)9-8;1-6(2)8-4-7(3)5-9-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-6(2)7-3-8-5-9-4-7;1-6(2)7-4-5-9(3)8-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7/h3-9H,1-2H3;4-8H,1-3H3;4-7H,1-3H3;5-6H,1-4H3;4,6H,5H2,1-3H3;2*3-7H,1-2H3;2*4-6H,1-3H3;3-6H,1-2H3;4-6H,1-3H3;2*3-6H,1-2H3;3,5-6H,4H2,1-2H3;3-4,6H,5H2,1-2H3
InChIKeyGRMZBGXRQUDTDU-UHFFFAOYSA-N
MW1934.00 g/mol
LogP32.77
Rot. Bonds11

About tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline

tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline (PubChem CID 158344040) has the molecular formula C121H177N17S2 and a molecular weight of 1934.00 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline.

Molecular Properties

Compound Nametert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline
PubChem CID158344040
Molecular FormulaC121H177N17S2
Molecular Weight1934.00 g/mol
Exact Mass1932.38
IUPAC Nametert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccs1.CC(C)(C)c1ccsc1.CC(C)C1=CCN=C1.CC(C)C1=NCC=C1.CC(C)c1cccnc1.CC(C)c1ccn(C)n1.CC(C)c1ccncc1.CC(C)c1ccnnc1.CC(C)c1cnc2ccccc2c1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC1=CC(C(C)C)=NC1.Cc1cc(C(C)C)nn1C
InChIInChI=1S/C12H13N.C10H14.C9H13N.C8H14N2.C8H13N.2C8H11N.2C8H12S.C7H10N2.C7H12N2.2C7H10N2.2C7H11N/c1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8;1-6(2)8-5-7(3)10(4)9-8;1-6(2)8-4-7(3)5-9-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-6(2)7-3-8-5-9-4-7;1-6(2)7-4-5-9(3)8-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7/h3-9H,1-2H3;4-8H,1-3H3;4-7H,1-3H3;5-6H,1-4H3;4,6H,5H2,1-3H3;2*3-7H,1-2H3;2*4-6H,1-3H3;3-6H,1-2H3;4-6H,1-3H3;2*3-6H,1-2H3;3,5-6H,4H2,1-2H3;3-4,6H,5H2,1-2H3
InChIKeyGRMZBGXRQUDTDU-UHFFFAOYSA-N
XLogP32.77
TPSA201.62 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001934.00
LogP ≤ 532.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline with MolForge

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Related Compounds

tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;cumene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline
CID 158732338
2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole
CID 159702479
cumene;2-fluoro-1-methyl-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;3-methyl-5-propan-2-ylpyridine;2-(2-methylpropyl)pyrimidine;2-propan-2-yl-1H-imidazole;4-propan-2-yl-4H-imidazole;2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole
CID 159406193
1-tert-butyl-4-methylpiperazin-2-one;ethane;methane;5-methyl-3-propan-2-yl-1,2-oxazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine
CID 162165714
ethane;4-propan-2-ylpyridazine;bis(2-propan-2-ylpyridine);tris(3-propan-2-ylpyridine);bis(4-propan-2-ylpyridine);4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine
CID 159364646
2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine
CID 157089841
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
2-tert-butylfuran;cumene;bis(2-propan-2-ylcyclopenta-1,3-diene);2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;tris(3-propan-2-ylpyridine);2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2,4-triazole;4-propan-2-yl-2H-triazole;bis(5-propan-2-yl-1H-1,2,4-triazole)
CID 161155787
methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline
CID 162017886
ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine
CID 159241215
2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;bis(4-propan-2-ylpyridazine);5-propan-2-ylpyrimidine
CID 159400797
5-tert-butyl-2,3-dimethylpyridine;1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylthiophene
CID 165087718

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline?
The IUPAC name of tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline (CID 158344040) is tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline.
What is the SMILES notation for tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline?
The canonical SMILES for tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline is CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccs1.CC(C)(C)c1ccsc1.CC(C)C1=CCN=C1.CC(C)C1=NCC=C1.CC(C)c1cccnc1.CC(C)c1ccn(C)n1.CC(C)c1ccncc1.CC(C)c1ccnnc1.CC(C)c1cnc2ccccc2c1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC1=CC(C(C)C)=NC1.Cc1cc(C(C)C)nn1C.
What is the InChIKey of tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline?
The InChIKey is GRMZBGXRQUDTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C10H14.C9H13N.C8H14N2.C8H13N.2C8H11N.2C8H12S.C7H10N2.C7H12N2.2C7H10N2.2C7H11N/c1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8;1-6(2)8-5-7(3)10(4)9-8;1-6(2)8-4-7(3)5-9-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-6(2)7-3-8-5-9-4-7;1-6(2)7-4-5-9(3)8-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7/h3-9H,1-2H3;4-8H,1-3H3;4-7H,1-3H3;5-6H,1-4H3;4,6H,5H2,1-3H3;2*3-7H,1-2H3;2*4-6H,1-3H3;3-6H,1-2H3;4-6H,1-3H3;2*3-6H,1-2H3;3,5-6H,4H2,1-2H3;3-4,6H,5H2,1-2H3.
What are the key properties of tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline?
tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline has a molecular weight of 1934.00 g/mol, XLogP of 32.77, 11 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;2-tert-butylpyridine;2-tert-butylthiophene;3-tert-butylthiophene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline is sourced from PubChem (CID 158344040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).