benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline)

C214H236Cl5F6N41O2S2 — CID 159399021

About benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline)

benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline) (PubChem CID 159399021) has the molecular formula C214H236Cl5F6N41O2S2 and a molecular weight of 3769.91 g/mol. Its IUPAC name is benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline).

Molecular Properties

• Compound Name: benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline)
• PubChem CID: 159399021
• Molecular Formula: C214H236Cl5F6N41O2S2
• Molecular Weight: 3769.91 g/mol
• Exact Mass: 3764.74
• IUPAC Name: benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline)
• SMILES: COc1ccccn1.COc1ccccn1.Cc1cccc(C)n1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1cccnc1.Cc1cccnc1.Cc1cccnc1C.Cc1cccnc1C.Cc1cccnc1Cl.Cc1cccnn1.Cc1ccnc(C)c1.Cc1ccncc1.Cc1ccncn1.Cc1ccncn1.Cc1cncnc1C.Cc1cscn1.Cc1ncccn1.Cc1ncccn1.Cc1nccnc1C.Clc1ccccn1.Clc1cccnc1.FC(F)(F)c1ccnc(Cl)c1.FC(F)(F)c1cncc(Cl)c1.[C-]#[N+]c1csc2c1CCCC2.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cnc2c(c1)CCCC2.c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C9H9NS.2C9H11N.C9H7N.4C7H9N.2C6H3ClF3N.C6H6ClN.2C6H8N2.2C6H7NO.8C6H7N.C6H6.2C5H4ClN.5C5H6N2.3C5H5N.C4H5NS/c1-10-8-6-11-9-5-3-2-4-7(8)9;3*1-2-6-9-8(4-1)5-3-7-10-9;1-6-3-4-8-7(2)5-6;2*1-6-4-3-5-8-7(6)2;1-6-4-3-5-7(2)8-6;7-5-1-4(2-11-3-5)6(8,9)10;7-5-3-4(1-2-11-5)6(8,9)10;1-5-3-2-4-8-6(5)7;1-5-3-7-4-8-6(5)2;1-5-6(2)8-4-3-7-5;2*1-8-6-4-2-3-5-7-6;1-6-2-4-7-5-3-6;2*1-6-3-2-4-7-5-6;5*1-6-4-2-3-5-7-6;1-2-4-6-5-3-1;6-5-2-1-3-7-4-5;6-5-3-1-2-4-7-5;2*1-5-2-3-6-4-7-5;2*1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;3*1-2-4-6-5-3-1;1-4-2-6-3-5-4/h6H,2-5H2;2*3,5,7H,1-2,4,6H2;1-7H;4*3-5H,1-2H3;2*1-3H;2-4H,1H3;2*3-4H,1-2H3;2*2-5H,1H3;8*2-5H,1H3;1-6H;2*1-4H;5*2-4H,1H3;3*1-5H;2-3H,1H3
• InChIKey: LNCHGWOVCSLXRK-UHFFFAOYSA-N
• XLogP: 52.94
• TPSA: 538.42 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 2
• Heavy Atoms: 270
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3769.91
LogP ≤ 5	52.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline)?

The IUPAC name of benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline) (CID 159399021) is benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline).

What is the SMILES notation for benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline)?

The canonical SMILES for benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline) is COc1ccccn1.COc1ccccn1.Cc1cccc(C)n1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.Cc1cccnc1.Cc1cccnc1.Cc1cccnc1C.Cc1cccnc1C.Cc1cccnc1Cl.Cc1cccnn1.Cc1ccnc(C)c1.Cc1ccncc1.Cc1ccncn1.Cc1ccncn1.Cc1cncnc1C.Cc1cscn1.Cc1ncccn1.Cc1ncccn1.Cc1nccnc1C.Clc1ccccn1.Clc1cccnc1.FC(F)(F)c1ccnc(Cl)c1.FC(F)(F)c1cncc(Cl)c1.[C-]#[N+]c1csc2c1CCCC2.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cnc2c(c1)CCCC2.c1cnc2c(c1)CCCC2.

What is the InChIKey of benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline)?

The InChIKey is LNCHGWOVCSLXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS.2C9H11N.C9H7N.4C7H9N.2C6H3ClF3N.C6H6ClN.2C6H8N2.2C6H7NO.8C6H7N.C6H6.2C5H4ClN.5C5H6N2.3C5H5N.C4H5NS/c1-10-8-6-11-9-5-3-2-4-7(8)9;3*1-2-6-9-8(4-1)5-3-7-10-9;1-6-3-4-8-7(2)5-6;2*1-6-4-3-5-8-7(6)2;1-6-4-3-5-7(2)8-6;7-5-1-4(2-11-3-5)6(8,9)10;7-5-3-4(1-2-11-5)6(8,9)10;1-5-3-2-4-8-6(5)7;1-5-3-7-4-8-6(5)2;1-5-6(2)8-4-3-7-5;2*1-8-6-4-2-3-5-7-6;1-6-2-4-7-5-3-6;2*1-6-3-2-4-7-5-6;5*1-6-4-2-3-5-7-6;1-2-4-6-5-3-1;6-5-2-1-3-7-4-5;6-5-3-1-2-4-7-5;2*1-5-2-3-6-4-7-5;2*1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;3*1-2-4-6-5-3-1;1-4-2-6-3-5-4/h6H,2-5H2;2*3,5,7H,1-2,4,6H2;1-7H;4*3-5H,1-2H3;2*1-3H;2-4H,1H3;2*3-4H,1-2H3;2*2-5H,1H3;8*2-5H,1H3;1-6H;2*1-4H;5*2-4H,1H3;3*1-5H;2-3H,1H3.

What are the key properties of benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline)?

benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline) has a molecular weight of 3769.91 g/mol, XLogP of 52.94, 2 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;2-chloro-3-methylpyridine;2-chloropyridine;3-chloropyridine;2-chloro-4-(trifluoromethyl)pyridine;3-chloro-5-(trifluoromethyl)pyridine;2,3-dimethylpyrazine;bis(2,3-dimethylpyridine);2,4-dimethylpyridine;2,6-dimethylpyridine;4,5-dimethylpyrimidine;3-isocyano-4,5,6,7-tetrahydro-1-benzothiophene;bis(2-methoxypyridine);3-methylpyridazine;pentakis(2-methylpyridine);bis(3-methylpyridine);4-methylpyridine;bis(2-methylpyrimidine);bis(4-methylpyrimidine);4-methyl-1,3-thiazole;tris(pyridine);quinoline;bis(5,6,7,8-tetrahydroquinoline) is sourced from PubChem (CID 159399021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).