2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene

C86H73BrF3N3OS — CID 162053041

About 2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene

2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene (PubChem CID 162053041) has the molecular formula C86H73BrF3N3OS and a molecular weight of 1333.51 g/mol. Its IUPAC name is 2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene.

Molecular Properties

• Compound Name: 2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
• PubChem CID: 162053041
• Molecular Formula: C86H73BrF3N3OS
• Molecular Weight: 1333.51 g/mol
• Exact Mass: 1331.46
• IUPAC Name: 2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
• SMILES: Cc1cc2ccccc2o1.Cc1ccc(Br)s1.Cc1ccc(C#CC#Cc2ccccc2)cc1.Cc1ccc(C#CC#Cc2ccccc2N)cc1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc2c(c1)Cc1ccccc1-2.Cc1ccc2ccccc2n1.Cc1ccccc1
• InChI: InChI=1S/C17H13N.C17H12.C14H12.C10H9N.C9H8O.C7H6F3N.C7H8.C5H5BrS/c1-14-10-12-15(13-11-14)6-2-3-7-16-8-4-5-9-17(16)18;1-15-11-13-17(14-12-15)10-6-5-9-16-7-3-2-4-8-16;1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)14;1-8-6-7-9-4-2-3-5-10(9)11-8;1-7-6-8-4-2-3-5-9(8)10-7;1-5-2-3-6(11-4-5)7(8,9)10;1-7-5-3-2-4-6-7;1-4-2-3-5(6)7-4/h4-5,8-13H,18H2,1H3;2-4,7-8,11-14H,1H3;2-8H,9H2,1H3;2-7H,1H3;2-6H,1H3;2-4H,1H3;2-6H,1H3;2-3H,1H3
• InChIKey: YYUMAJOAUAPJCM-UHFFFAOYSA-N
• XLogP: 22.45
• TPSA: 64.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1333.51
LogP ≤ 5	22.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene?

The IUPAC name of 2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene (CID 162053041) is 2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene.

What is the SMILES notation for 2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene?

The canonical SMILES for 2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene is Cc1cc2ccccc2o1.Cc1ccc(Br)s1.Cc1ccc(C#CC#Cc2ccccc2)cc1.Cc1ccc(C#CC#Cc2ccccc2N)cc1.Cc1ccc(C(F)(F)F)nc1.Cc1ccc2c(c1)Cc1ccccc1-2.Cc1ccc2ccccc2n1.Cc1ccccc1.

What is the InChIKey of 2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene?

The InChIKey is YYUMAJOAUAPJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N.C17H12.C14H12.C10H9N.C9H8O.C7H6F3N.C7H8.C5H5BrS/c1-14-10-12-15(13-11-14)6-2-3-7-16-8-4-5-9-17(16)18;1-15-11-13-17(14-12-15)10-6-5-9-16-7-3-2-4-8-16;1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)14;1-8-6-7-9-4-2-3-5-10(9)11-8;1-7-6-8-4-2-3-5-9(8)10-7;1-5-2-3-6(11-4-5)7(8,9)10;1-7-5-3-2-4-6-7;1-4-2-3-5(6)7-4/h4-5,8-13H,18H2,1H3;2-4,7-8,11-14H,1H3;2-8H,9H2,1H3;2-7H,1H3;2-6H,1H3;2-4H,1H3;2-6H,1H3;2-3H,1H3.

What are the key properties of 2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene?

2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene has a molecular weight of 1333.51 g/mol, XLogP of 22.45, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene is sourced from PubChem (CID 162053041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).