2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine

C91H138N12OS — CID 157484231

About 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine

2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine (PubChem CID 157484231) has the molecular formula C91H138N12OS and a molecular weight of 1448.25 g/mol. Its IUPAC name is 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
• PubChem CID: 157484231
• Molecular Formula: C91H138N12OS
• Molecular Weight: 1448.25 g/mol
• Exact Mass: 1447.08
• IUPAC Name: 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)ncn1.Cc1cc2ccccc2c(C)n1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccnc(C)n1.Cc1cncc(C)n1.Cc1nc(C)c2ccccc2n1.Cc1nc(C)nc(C)n1
• InChI: InChI=1S/C16H14.C11H11N.C10H10N2.C6H9N3.3C6H8N2.C6H8O.C6H8S.9C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-8-7-10-5-3-4-6-11(10)9(2)12-8;1-7-9-5-3-4-6-10(9)12-8(2)11-7;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;1-5-3-4-7-6(2)8-5;2*1-5-3-4-6(2)7-5;9*1-2/h3-10H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;1-3H3;3*3-4H,1-2H3;2*3-4H,1-2H3;9*1-2H3
• InChIKey: BWNBJMZZBCRWCE-UHFFFAOYSA-N
• XLogP: 27.28
• TPSA: 167.82 Ų
• H-Bond Acceptors: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.25
LogP ≤ 5	27.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?

The IUPAC name of 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine (CID 157484231) is 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine.

What is the SMILES notation for 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?

The canonical SMILES for 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine is CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)ncn1.Cc1cc2ccccc2c(C)n1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccnc(C)n1.Cc1cncc(C)n1.Cc1nc(C)c2ccccc2n1.Cc1nc(C)nc(C)n1.

What is the InChIKey of 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?

The InChIKey is BWNBJMZZBCRWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14.C11H11N.C10H10N2.C6H9N3.3C6H8N2.C6H8O.C6H8S.9C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-8-7-10-5-3-4-6-11(10)9(2)12-8;1-7-9-5-3-4-6-10(9)12-8(2)11-7;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;1-5-3-4-7-6(2)8-5;2*1-5-3-4-6(2)7-5;9*1-2/h3-10H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;1-3H3;3*3-4H,1-2H3;2*3-4H,1-2H3;9*1-2H3.

What are the key properties of 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine?

2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine has a molecular weight of 1448.25 g/mol, XLogP of 27.28, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine is sourced from PubChem (CID 157484231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).