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

C72H129N11 — CID 158312334

IUPAC5-tert-butyl-1-methylpyrazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane;methane
SMILESC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1.Cn1nccc1C(C)(C)C
InChIInChI=1S/3C9H13N.C8H12N2.C8H14N2.2C8H12N2.6C2H6.CH4/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-5-6-9-10(7)4;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;6*1-2;/h3*4-7H,1-3H3;4-6H,1-3H3;5-6H,1-4H3;2*4-6H,1-3H3;6*1-2H3;1H4
InChIKeyGNVFRUSBLGKEMO-UHFFFAOYSA-N
MW1148.90 g/mol
LogP20.97
Rot. Bonds

About 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

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 (PubChem CID 158312334) has the molecular formula C72H129N11 and a molecular weight of 1148.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-tert-butyl-1-methylpyrazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane;methane
PubChem CID158312334
Molecular FormulaC72H129N11
Molecular Weight1148.90 g/mol
Exact Mass1148.04
IUPAC Name5-tert-butyl-1-methylpyrazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane;methane
SMILESC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1.Cn1nccc1C(C)(C)C
InChIInChI=1S/3C9H13N.C8H12N2.C8H14N2.2C8H12N2.6C2H6.CH4/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-5-6-9-10(7)4;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;6*1-2;/h3*4-7H,1-3H3;4-6H,1-3H3;5-6H,1-4H3;2*4-6H,1-3H3;6*1-2H3;1H4
InChIKeyGNVFRUSBLGKEMO-UHFFFAOYSA-N
XLogP20.97
TPSA133.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.90
LogP ≤ 520.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1.Cn1nccc1C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is GNVFRUSBLGKEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H13N.C8H12N2.C8H14N2.2C8H12N2.6C2H6.CH4/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-5-6-9-10(7)4;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;6*1-2;/h3*4-7H,1-3H3;4-6H,1-3H3;5-6H,1-4H3;2*4-6H,1-3H3;6*1-2H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 1148.90 g/mol, XLogP of 20.97, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158312334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).