3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine

C96H149N11OS — CID 157185249

About 3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine

3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine (PubChem CID 157185249) has the molecular formula C96H149N11OS and a molecular weight of 1505.39 g/mol. Its IUPAC name is 3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
• PubChem CID: 157185249
• Molecular Formula: C96H149N11OS
• Molecular Weight: 1505.39 g/mol
• Exact Mass: 1504.17
• IUPAC Name: 3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=Cc2ccc(C)cc2CC1.Cc1cc(C)ncn1.Cc1ccc(C)c2ccccc12.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1cccc2c(C)cccc12.Cc1ccnc(C)n1.Cc1ccnc(C)n1.Cc1cncc(C)n1.Cc1nc(C)nc(C)n1
• InChI: InChI=1S/C12H14.2C12H12.C6H9N3.4C6H8N2.C6H8O.C6H8S.9C2H6/c1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-4-7-5(2)9-6(3)8-4;1-5-3-7-4-6(2)8-5;1-5-3-6(2)8-4-7-5;2*1-5-3-4-7-6(2)8-5;2*1-5-3-4-6(2)7-5;9*1-2/h3,5,7-8H,4,6H2,1-2H3;2*3-8H,1-2H3;1-3H3;4*3-4H,1-2H3;2*3-4H,1-2H3;9*1-2H3
• InChIKey: APAUEZVAZZRXDJ-UHFFFAOYSA-N
• XLogP: 28.93
• TPSA: 154.93 Ų
• H-Bond Acceptors: 13
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.39
LogP ≤ 5	28.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?

The IUPAC name of 3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine (CID 157185249) is 3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine.

What is the SMILES notation for 3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?

The canonical SMILES for 3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=Cc2ccc(C)cc2CC1.Cc1cc(C)ncn1.Cc1ccc(C)c2ccccc12.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1cccc2c(C)cccc12.Cc1ccnc(C)n1.Cc1ccnc(C)n1.Cc1cncc(C)n1.Cc1nc(C)nc(C)n1.

What is the InChIKey of 3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?

The InChIKey is APAUEZVAZZRXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14.2C12H12.C6H9N3.4C6H8N2.C6H8O.C6H8S.9C2H6/c1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-4-7-5(2)9-6(3)8-4;1-5-3-7-4-6(2)8-5;1-5-3-6(2)8-4-7-5;2*1-5-3-4-7-6(2)8-5;2*1-5-3-4-6(2)7-5;9*1-2/h3,5,7-8H,4,6H2,1-2H3;2*3-8H,1-2H3;1-3H3;4*3-4H,1-2H3;2*3-4H,1-2H3;9*1-2H3.

What are the key properties of 3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?

3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine has a molecular weight of 1505.39 g/mol, XLogP of 28.93, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine is sourced from PubChem (CID 157185249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).