tert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene

C153H226ClFN14O3S2 — CID 159007376

IUPACtert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene
SMILESCC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)Sc1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)n1ccc2ccccc21.CC(C)(C)n1cccc1.CC(C)(C)n1cccn1.CC(C)(C)n1cnc2ccccc21.CN(C)CC#Cc1ccc(C(C)(C)C)c(Cl)c1.CN1CCN(c2ccc(C(C)(C)C)c(F)c2)CC1.COc1ccc(C(C)C)cc1.Cc1cscc1-c1ccc(O)c(C(C)(C)C)c1.[C-]#[N+]C1=C(C(C)C)CN=C1c1ccc(O)cc1
InChIInChI=1S/C15H20ClN.C15H23FN2.C15H18OS.C14H14N2O.C12H15N.C11H14N2.C10H14O.C10H14S.C10H14.2C9H19N.C8H17N.C8H13N.C7H12N2/c1-15(2,3)13-9-8-12(11-14(13)16)7-6-10-17(4)5;1-15(2,3)13-6-5-12(11-14(13)16)18-9-7-17(4)8-10-18;1-10-8-17-9-12(10)11-5-6-14(16)13(7-11)15(2,3)4;1-9(2)12-8-16-13(14(12)15-3)10-4-6-11(17)7-5-10;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-11(2,3)13-8-12-9-6-4-5-7-10(9)13;1-8(2)9-4-6-10(11-3)7-5-9;1-10(2,3)11-9-7-5-4-6-8-9;1-10(2,3)9-7-5-4-6-8-9;2*1-9(2,3)10-7-5-4-6-8-10;2*1-8(2,3)9-6-4-5-7-9;1-7(2,3)9-6-4-5-8-9/h8-9,11H,10H2,1-5H3;5-6,11H,7-10H2,1-4H3;5-9,16H,1-4H3;4-7,9,17H,8H2,1-2H3;4-9H,1-3H3;4-8H,1-3H3;2*4-8H,1-3H3;4-8H,1-3H3;2*4-8H2,1-3H3;4-7H2,1-3H3;4-7H,1-3H3;4-6H,1-3H3
InChIKeyJSBXQEIMJBRYFR-UHFFFAOYSA-N
MW2428.17 g/mol
LogP40.05
Rot. Bonds8

About tert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene

tert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene (PubChem CID 159007376) has the molecular formula C153H226ClFN14O3S2 and a molecular weight of 2428.17 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene.

Molecular Properties

Compound Nametert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene
PubChem CID159007376
Molecular FormulaC153H226ClFN14O3S2
Molecular Weight2428.17 g/mol
Exact Mass2425.71
IUPAC Nametert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene
SMILESCC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)Sc1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)n1ccc2ccccc21.CC(C)(C)n1cccc1.CC(C)(C)n1cccn1.CC(C)(C)n1cnc2ccccc21.CN(C)CC#Cc1ccc(C(C)(C)C)c(Cl)c1.CN1CCN(c2ccc(C(C)(C)C)c(F)c2)CC1.COc1ccc(C(C)C)cc1.Cc1cscc1-c1ccc(O)c(C(C)(C)C)c1.[C-]#[N+]C1=C(C(C)C)CN=C1c1ccc(O)cc1
InChIInChI=1S/C15H20ClN.C15H23FN2.C15H18OS.C14H14N2O.C12H15N.C11H14N2.C10H14O.C10H14S.C10H14.2C9H19N.C8H17N.C8H13N.C7H12N2/c1-15(2,3)13-9-8-12(11-14(13)16)7-6-10-17(4)5;1-15(2,3)13-6-5-12(11-14(13)16)18-9-7-17(4)8-10-18;1-10-8-17-9-12(10)11-5-6-14(16)13(7-11)15(2,3)4;1-9(2)12-8-16-13(14(12)15-3)10-4-6-11(17)7-5-10;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-11(2,3)13-8-12-9-6-4-5-7-10(9)13;1-8(2)9-4-6-10(11-3)7-5-9;1-10(2,3)11-9-7-5-4-6-8-9;1-10(2,3)9-7-5-4-6-8-9;2*1-9(2,3)10-7-5-4-6-8-10;2*1-8(2,3)9-6-4-5-7-9;1-7(2,3)9-6-4-5-8-9/h8-9,11H,10H2,1-5H3;5-6,11H,7-10H2,1-4H3;5-9,16H,1-4H3;4-7,9,17H,8H2,1-2H3;4-9H,1-3H3;4-8H,1-3H3;2*4-8H,1-3H3;4-8H,1-3H3;2*4-8H2,1-3H3;4-7H2,1-3H3;4-7H,1-3H3;4-6H,1-3H3
InChIKeyJSBXQEIMJBRYFR-UHFFFAOYSA-N
XLogP40.05
TPSA131.35 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002428.17
LogP ≤ 540.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene with MolForge

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Related Compounds

2-(2-Chloro-5-methylphenyl)pyrimidine;1-(3,4-dimethylphenyl)pyrazole;2-(2,5-dimethylphenyl)pyrimidine;1-(4-fluoro-3-methylphenyl)triazole;1-(2-methoxy-5-methylphenyl)pyrazole;2-(2-methoxy-5-methylphenyl)pyrimidine;2-(2-methoxy-5-methylphenyl)thiophene;4-methyl-2-(3-methylphenyl)pyrimidine;1-(3-methylphenyl)pyrazole;1-(3-methylphenyl)pyrrole;2-(3-methylphenyl)thiophene;1-(3-methylphenyl)triazole;1-(3-methylphenyl)-1,2,4-triazole;4-methyl-2-pyrimidin-2-ylphenol
CID 157872388
1-tert-butylcyclopenta-1,3-diene;2-tert-butylcyclopenta-1,3-diene;bis(4-tert-butyl-3,5-dimethyl-2H-pyrrole);4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butylimidazole;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-3-methylbenzene);2-tert-butyl-1-methylcyclopenta-1,3-diene;2-tert-butyl-3-methylcyclopenta-1,3-diene;3-tert-butyl-1-methylcyclopenta-1,3-diene;4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;2-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-pyrrole
CID 158368802
butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene)
CID 159896056
butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;bis(4-methyl-1H-indazole);6-methyl-1H-indazole;6-methyl-1H-indole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;(4-methylthiophen-2-yl)methanol;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene)
CID 161365876

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene?
The IUPAC name of tert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene (CID 159007376) is tert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene.
What is the SMILES notation for tert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene?
The canonical SMILES for tert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene is CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)Sc1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)n1ccc2ccccc21.CC(C)(C)n1cccc1.CC(C)(C)n1cccn1.CC(C)(C)n1cnc2ccccc21.CN(C)CC#Cc1ccc(C(C)(C)C)c(Cl)c1.CN1CCN(c2ccc(C(C)(C)C)c(F)c2)CC1.COc1ccc(C(C)C)cc1.Cc1cscc1-c1ccc(O)c(C(C)(C)C)c1.[C-]#[N+]C1=C(C(C)C)CN=C1c1ccc(O)cc1.
What is the InChIKey of tert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene?
The InChIKey is JSBXQEIMJBRYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN.C15H23FN2.C15H18OS.C14H14N2O.C12H15N.C11H14N2.C10H14O.C10H14S.C10H14.2C9H19N.C8H17N.C8H13N.C7H12N2/c1-15(2,3)13-9-8-12(11-14(13)16)7-6-10-17(4)5;1-15(2,3)13-6-5-12(11-14(13)16)18-9-7-17(4)8-10-18;1-10-8-17-9-12(10)11-5-6-14(16)13(7-11)15(2,3)4;1-9(2)12-8-16-13(14(12)15-3)10-4-6-11(17)7-5-10;1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-11(2,3)13-8-12-9-6-4-5-7-10(9)13;1-8(2)9-4-6-10(11-3)7-5-9;1-10(2,3)11-9-7-5-4-6-8-9;1-10(2,3)9-7-5-4-6-8-9;2*1-9(2,3)10-7-5-4-6-8-10;2*1-8(2,3)9-6-4-5-7-9;1-7(2,3)9-6-4-5-8-9/h8-9,11H,10H2,1-5H3;5-6,11H,7-10H2,1-4H3;5-9,16H,1-4H3;4-7,9,17H,8H2,1-2H3;4-9H,1-3H3;4-8H,1-3H3;2*4-8H,1-3H3;4-8H,1-3H3;2*4-8H2,1-3H3;4-7H2,1-3H3;4-7H,1-3H3;4-6H,1-3H3.
What are the key properties of tert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene?
tert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene has a molecular weight of 2428.17 g/mol, XLogP of 40.05, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;1-tert-butylbenzimidazole;3-(4-tert-butyl-3-chlorophenyl)-N,N-dimethylprop-2-yn-1-amine;1-(4-tert-butyl-3-fluorophenyl)-4-methylpiperazine;1-tert-butylindole;2-tert-butyl-4-(4-methylthiophen-3-yl)phenol;bis(1-tert-butylpiperidine);1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;tert-butylsulfanylbenzene;4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;1-methoxy-4-propan-2-ylbenzene is sourced from PubChem (CID 159007376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).