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

C69H104N6S — CID 165087718

IUPAC5-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
SMILESCC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnccn1.Cc1c(C)c(C)c(C(C)(C)C)c(C)c1C.Cc1cc(C(C)(C)C)cnc1C
InChIInChI=1S/C15H24.C11H17N.3C9H13N.C8H12N2.C8H12S/c1-9-10(2)12(4)14(15(6,7)8)13(5)11(9)3;1-8-6-10(11(3,4)5)7-12-9(8)2;1-9(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)7-6-9-4-5-10-7;1-8(2,3)7-5-4-6-9-7/h1-8H3;6-7H,1-5H3;3*4-7H,1-3H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyWEBBOJTXEVBNDA-UHFFFAOYSA-N
MW1049.70 g/mol
LogP19.48
Rot. Bonds

About 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

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 (PubChem CID 165087718) has the molecular formula C69H104N6S and a molecular weight of 1049.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID165087718
Molecular FormulaC69H104N6S
Molecular Weight1049.70 g/mol
Exact Mass1048.80
IUPAC Name5-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
SMILESCC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnccn1.Cc1c(C)c(C)c(C(C)(C)C)c(C)c1C.Cc1cc(C(C)(C)C)cnc1C
InChIInChI=1S/C15H24.C11H17N.3C9H13N.C8H12N2.C8H12S/c1-9-10(2)12(4)14(15(6,7)8)13(5)11(9)3;1-8-6-10(11(3,4)5)7-12-9(8)2;1-9(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)7-6-9-4-5-10-7;1-8(2,3)7-5-4-6-9-7/h1-8H3;6-7H,1-5H3;3*4-7H,1-3H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyWEBBOJTXEVBNDA-UHFFFAOYSA-N
XLogP19.48
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.70
LogP ≤ 519.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnccn1.Cc1c(C)c(C)c(C(C)(C)C)c(C)c1C.Cc1cc(C(C)(C)C)cnc1C.
What is the InChIKey of 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?
The InChIKey is WEBBOJTXEVBNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.C11H17N.3C9H13N.C8H12N2.C8H12S/c1-9-10(2)12(4)14(15(6,7)8)13(5)11(9)3;1-8-6-10(11(3,4)5)7-12-9(8)2;1-9(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)7-6-9-4-5-10-7;1-8(2,3)7-5-4-6-9-7/h1-8H3;6-7H,1-5H3;3*4-7H,1-3H3;4-6H,1-3H3;4-6H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1049.70 g/mol, XLogP of 19.48, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165087718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).