4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole

C177H234Cl2FN23O6S2 — CID 160851780

About 4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole

4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole (PubChem CID 160851780) has the molecular formula C177H234Cl2FN23O6S2 and a molecular weight of 2934.01 g/mol. Its IUPAC name is 4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole
• PubChem CID: 160851780
• Molecular Formula: C177H234Cl2FN23O6S2
• Molecular Weight: 2934.01 g/mol
• Exact Mass: 2930.75
• IUPAC Name: 4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole
• SMILES: C#CCOc1ccc(C(C)(C)C)nc1.C#Cc1cnc(C(C)(C)C)c(F)c1.C#Cc1cnc(C(C)(C)C)cn1.C#Cc1cnc(C(C)(C)C)nc1.C#Cc1cnc(C(C)(C)C)s1.CC#CCOc1ccc(C(C)(C)C)nc1.CC(C)(C)C1CC1.CC(C)(C)c1cc(Cl)ccn1.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C#N)cn1.CC(C)(C)c1ccc(OCc2ncco2)cn1.CC(C)(C)c1ncc(Cl)cn1.Cc1cc(C#N)cnc1C(C)(C)C.Cc1cc(C(C)(C)C)sn1.Cc1cc(OCc2ncco2)cnc1C(C)(C)C.Cc1ccc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)c(C)c1
• InChI: InChI=1S/C14H18N2O2.C13H16N2O2.C13H17NO.C12H15NO.C11H12FN.C11H14N2.C11H17N.C11H13N.3C10H12N2.C10H15N.C9H12ClN.C9H11NS.C8H11ClN2.C8H13NS.C7H14/c1-10-7-11(8-16-13(10)14(2,3)4)18-9-12-15-5-6-17-12;1-13(2,3)11-5-4-10(8-15-11)17-9-12-14-6-7-16-12;1-5-6-9-15-11-7-8-12(14-10-11)13(2,3)4;1-5-8-14-10-6-7-11(13-9-10)12(2,3)4;1-5-8-6-9(12)10(13-7-8)11(2,3)4;1-8-5-9(6-12)7-13-10(8)11(2,3)4;1-8-6-9(2)10(12-7-8)11(3,4)5;1-11(2,3)10-6-4-9(8-12)5-7-10;1-10(2,3)9-5-4-8(6-11)7-12-9;1-5-8-6-12-9(7-11-8)10(2,3)4;1-5-8-6-11-9(12-7-8)10(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;1-9(2,3)8-6-7(10)4-5-11-8;1-5-7-6-10-8(11-7)9(2,3)4;1-8(2,3)7-10-4-6(9)5-11-7;1-6-5-7(10-9-6)8(2,3)4;1-7(2,3)6-4-5-6/h5-8H,9H2,1-4H3;4-8H,9H2,1-3H3;7-8,10H,9H2,1-4H3;1,6-7,9H,8H2,2-4H3;1,6-7H,2-4H3;5,7H,1-4H3;6-7H,1-5H3;4-7H,1-3H3;4-5,7H,1-3H3;2*1,6-7H,2-4H3;5-7H,1-4H3;4-6H,1-3H3;1,6H,2-4H3;4-5H,1-3H3;5H,1-4H3;6H,4-5H2,1-3H3
• InChIKey: SJITXKUYTIRIIU-UHFFFAOYSA-N
• XLogP: 43.81
• TPSA: 392.37 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 10
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2934.01
LogP ≤ 5	43.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole?

The IUPAC name of 4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole (CID 160851780) is 4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole.

What is the SMILES notation for 4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole?

The canonical SMILES for 4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole is C#CCOc1ccc(C(C)(C)C)nc1.C#Cc1cnc(C(C)(C)C)c(F)c1.C#Cc1cnc(C(C)(C)C)cn1.C#Cc1cnc(C(C)(C)C)nc1.C#Cc1cnc(C(C)(C)C)s1.CC#CCOc1ccc(C(C)(C)C)nc1.CC(C)(C)C1CC1.CC(C)(C)c1cc(Cl)ccn1.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C#N)cn1.CC(C)(C)c1ccc(OCc2ncco2)cn1.CC(C)(C)c1ncc(Cl)cn1.Cc1cc(C#N)cnc1C(C)(C)C.Cc1cc(C(C)(C)C)sn1.Cc1cc(OCc2ncco2)cnc1C(C)(C)C.Cc1ccc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)c(C)c1.

What is the InChIKey of 4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole?

The InChIKey is SJITXKUYTIRIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.C13H16N2O2.C13H17NO.C12H15NO.C11H12FN.C11H14N2.C11H17N.C11H13N.3C10H12N2.C10H15N.C9H12ClN.C9H11NS.C8H11ClN2.C8H13NS.C7H14/c1-10-7-11(8-16-13(10)14(2,3)4)18-9-12-15-5-6-17-12;1-13(2,3)11-5-4-10(8-15-11)17-9-12-14-6-7-16-12;1-5-6-9-15-11-7-8-12(14-10-11)13(2,3)4;1-5-8-14-10-6-7-11(13-9-10)12(2,3)4;1-5-8-6-9(12)10(13-7-8)11(2,3)4;1-8-5-9(6-12)7-13-10(8)11(2,3)4;1-8-6-9(2)10(12-7-8)11(3,4)5;1-11(2,3)10-6-4-9(8-12)5-7-10;1-10(2,3)9-5-4-8(6-11)7-12-9;1-5-8-6-12-9(7-11-8)10(2,3)4;1-5-8-6-11-9(12-7-8)10(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;1-9(2,3)8-6-7(10)4-5-11-8;1-5-7-6-10-8(11-7)9(2,3)4;1-8(2,3)7-10-4-6(9)5-11-7;1-6-5-7(10-9-6)8(2,3)4;1-7(2,3)6-4-5-6/h5-8H,9H2,1-4H3;4-8H,9H2,1-3H3;7-8,10H,9H2,1-4H3;1,6-7,9H,8H2,2-4H3;1,6-7H,2-4H3;5,7H,1-4H3;6-7H,1-5H3;4-7H,1-3H3;4-5,7H,1-3H3;2*1,6-7H,2-4H3;5-7H,1-4H3;4-6H,1-3H3;1,6H,2-4H3;4-5H,1-3H3;5H,1-4H3;6H,4-5H2,1-3H3.

What are the key properties of 4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole?

4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole has a molecular weight of 2934.01 g/mol, XLogP of 43.81, 10 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butylbenzonitrile;2-tert-butyl-5-but-2-ynoxypyridine;2-tert-butyl-4-chloropyridine;2-tert-butyl-5-chloropyrimidine;tert-butylcyclopropane;2-tert-butyl-3,5-dimethylpyridine;2-tert-butyl-5-ethynyl-3-fluoropyridine;2-tert-butyl-5-ethynylpyrazine;2-tert-butyl-5-ethynylpyrimidine;2-tert-butyl-5-ethynyl-1,3-thiazole;2-tert-butyl-5-methylpyridine;6-tert-butyl-5-methylpyridine-3-carbonitrile;2-[(6-tert-butyl-5-methyl-3-pyridinyl)oxymethyl]-1,3-oxazole;5-tert-butyl-3-methyl-1,2-thiazole;2-tert-butyl-5-prop-2-ynoxypyridine;6-tert-butylpyridine-3-carbonitrile;2-[(6-tert-butyl-3-pyridinyl)oxymethyl]-1,3-oxazole is sourced from PubChem (CID 160851780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).