tert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole

C63H100N12O2S — CID 160545994

IUPACtert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.Cc1cc(C(C)(C)C)no1.Cn1ccc(C(C)(C)C)n1.Cn1nnc(C(C)(C)C)n1
InChIInChI=1S/C10H14.C9H13N.C8H14N2.C8H12N2.C8H13NO.C7H11NO.C7H11NS.C6H12N4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-5-6-10(4)9-7;1-8(2,3)7-9-5-4-6-10-7;1-6-5-7(9-10-6)8(2,3)4;2*1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-7-9-10(4)8-5/h4-8H,1-3H3;4-7H,1-3H3;5-6H,1-4H3;4-6H,1-3H3;5H,1-4H3;2*4-5H,1-3H3;1-4H3
InChIKeyQXKYVRZJMJXSCP-UHFFFAOYSA-N
MW1089.64 g/mol
LogP16.06
Rot. Bonds

About tert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole

tert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole (PubChem CID 160545994) has the molecular formula C63H100N12O2S and a molecular weight of 1089.64 g/mol. Its IUPAC name is tert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Nametert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole
PubChem CID160545994
Molecular FormulaC63H100N12O2S
Molecular Weight1089.64 g/mol
Exact Mass1088.78
IUPAC Nametert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.Cc1cc(C(C)(C)C)no1.Cn1ccc(C(C)(C)C)n1.Cn1nnc(C(C)(C)C)n1
InChIInChI=1S/C10H14.C9H13N.C8H14N2.C8H12N2.C8H13NO.C7H11NO.C7H11NS.C6H12N4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-5-6-10(4)9-7;1-8(2,3)7-9-5-4-6-10-7;1-6-5-7(9-10-6)8(2,3)4;2*1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-7-9-10(4)8-5/h4-8H,1-3H3;4-7H,1-3H3;5-6H,1-4H3;4-6H,1-3H3;5H,1-4H3;2*4-5H,1-3H3;1-4H3
InChIKeyQXKYVRZJMJXSCP-UHFFFAOYSA-N
XLogP16.06
TPSA165.04 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.64
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze tert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole?
The IUPAC name of tert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole (CID 160545994) is tert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole.
What is the SMILES notation for tert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole?
The canonical SMILES for tert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole is CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.Cc1cc(C(C)(C)C)no1.Cn1ccc(C(C)(C)C)n1.Cn1nnc(C(C)(C)C)n1.
What is the InChIKey of tert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole?
The InChIKey is QXKYVRZJMJXSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C9H13N.C8H14N2.C8H12N2.C8H13NO.C7H11NO.C7H11NS.C6H12N4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-5-6-10(4)9-7;1-8(2,3)7-9-5-4-6-10-7;1-6-5-7(9-10-6)8(2,3)4;2*1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-7-9-10(4)8-5/h4-8H,1-3H3;4-7H,1-3H3;5-6H,1-4H3;4-6H,1-3H3;5H,1-4H3;2*4-5H,1-3H3;1-4H3.
What are the key properties of tert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole?
tert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole has a molecular weight of 1089.64 g/mol, XLogP of 16.06, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;3-tert-butyl-5-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methyltetrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole is sourced from PubChem (CID 160545994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).