acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene)

C235H280F9N39O4S — CID 169426320

About acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene)

acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene) (PubChem CID 169426320) has the molecular formula C235H280F9N39O4S and a molecular weight of 3918.14 g/mol. Its IUPAC name is acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene).

Molecular Properties

• Compound Name: acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene)
• PubChem CID: 169426320
• Molecular Formula: C235H280F9N39O4S
• Molecular Weight: 3918.14 g/mol
• Exact Mass: 3915.25
• IUPAC Name: acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene)
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC#N.COC(=O)c1ccc(C)cn1.Cc1c(F)c(F)c(C)c(F)c1F.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1ccc(F)cc1.Cc1ccc2ccccc2n1.Cc1ccc2ccnn2c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnc1.Cc1ccncc1.Cc1ccnnc1.Cc1cnc2c(c1)ncn2C.Cc1cnccn1.Cc1cnccn1.Cc1cnccn1.Cc1cnccn1.Cc1cnccn1.Cc1csc(-c2ccccc2F)n1.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2n1C.Cn1ccccc1=O.Cn1cnc2ccccc21.Cn1ncc2ccccc21.[C-]#[N+]c1cncc(C(C)=O)c1C
• InChI: InChI=1S/C14H12N2.C10H8FNS.C10H9N.C9H8N2O.C9H10N2.C8H6F4.C8H9N3.3C8H8N2.C8H9NO2.3C8H10.C7H6F3N.C7H7F.2C7H9N.C7H8.C6H7NO.4C6H7N.6C5H6N2.C2H3N.7C2H6/c1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12;1-7-6-13-10(12-7)8-4-2-3-5-9(8)11;1-8-6-7-9-4-2-3-5-10(9)11-8;1-6-8(7(2)12)4-11-5-9(6)10-3;1-7-10-8-5-3-4-6-9(8)11(7)2;1-3-5(9)7(11)4(2)8(12)6(3)10;1-6-3-7-8(9-4-6)11(2)5-10-7;1-7-2-3-8-4-5-9-10(8)6-7;1-10-6-9-7-4-2-3-5-8(7)10;1-10-8-5-3-2-4-7(8)6-9-10;1-6-3-4-7(9-5-6)8(10)11-2;3*1-7-3-5-8(2)6-4-7;1-5-2-3-6(11-4-5)7(8,9)10;1-6-2-4-7(8)5-3-6;2*1-6-3-4-7(2)8-5-6;1-7-5-3-2-4-6-7;1-7-5-3-2-4-6(7)8;1-6-2-4-7-5-3-6;2*1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;5*1-5-4-6-2-3-7-5;1-5-2-3-6-7-4-5;1-2-3;7*1-2/h2-10H,1H3;2-6H,1H3;2-7H,1H3;4-5H,1-2H3;3-6H,1-2H3;1-2H3;3-5H,1-2H3;3*2-6H,1H3;3-5H,1-2H3;3*3-6H,1-2H3;2-4H,1H3;2-5H,1H3;2*3-5H,1-2H3;2-6H,1H3;2-5H,1H3;4*2-5H,1H3;6*2-4H,1H3;1H3;7*1-2H3
• InChIKey: IWOZHIABVOBPFS-UHFFFAOYSA-N
• XLogP: 58.48
• TPSA: 509.28 Ų
• H-Bond Acceptors: 43
• Rotatable Bonds: 4
• Heavy Atoms: 288
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3918.14
LogP ≤ 5	58.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene)?

The IUPAC name of acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene) (CID 169426320) is acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene).

What is the SMILES notation for acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene)?

The canonical SMILES for acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene) is CC.CC.CC.CC.CC.CC.CC.CC#N.COC(=O)c1ccc(C)cn1.Cc1c(F)c(F)c(C)c(F)c1F.Cc1ccc(C(F)(F)F)nc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1ccc(F)cc1.Cc1ccc2ccccc2n1.Cc1ccc2ccnn2c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnc1.Cc1ccncc1.Cc1ccnnc1.Cc1cnc2c(c1)ncn2C.Cc1cnccn1.Cc1cnccn1.Cc1cnccn1.Cc1cnccn1.Cc1cnccn1.Cc1csc(-c2ccccc2F)n1.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2n1C.Cn1ccccc1=O.Cn1cnc2ccccc21.Cn1ncc2ccccc21.[C-]#[N+]c1cncc(C(C)=O)c1C.

What is the InChIKey of acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene)?

The InChIKey is IWOZHIABVOBPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2.C10H8FNS.C10H9N.C9H8N2O.C9H10N2.C8H6F4.C8H9N3.3C8H8N2.C8H9NO2.3C8H10.C7H6F3N.C7H7F.2C7H9N.C7H8.C6H7NO.4C6H7N.6C5H6N2.C2H3N.7C2H6/c1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12;1-7-6-13-10(12-7)8-4-2-3-5-9(8)11;1-8-6-7-9-4-2-3-5-10(9)11-8;1-6-8(7(2)12)4-11-5-9(6)10-3;1-7-10-8-5-3-4-6-9(8)11(7)2;1-3-5(9)7(11)4(2)8(12)6(3)10;1-6-3-7-8(9-4-6)11(2)5-10-7;1-7-2-3-8-4-5-9-10(8)6-7;1-10-6-9-7-4-2-3-5-8(7)10;1-10-8-5-3-2-4-7(8)6-9-10;1-6-3-4-7(9-5-6)8(10)11-2;3*1-7-3-5-8(2)6-4-7;1-5-2-3-6(11-4-5)7(8,9)10;1-6-2-4-7(8)5-3-6;2*1-6-3-4-7(2)8-5-6;1-7-5-3-2-4-6-7;1-7-5-3-2-4-6(7)8;1-6-2-4-7-5-3-6;2*1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;5*1-5-4-6-2-3-7-5;1-5-2-3-6-7-4-5;1-2-3;7*1-2/h2-10H,1H3;2-6H,1H3;2-7H,1H3;4-5H,1-2H3;3-6H,1-2H3;1-2H3;3-5H,1-2H3;3*2-6H,1H3;3-5H,1-2H3;3*3-6H,1-2H3;2-4H,1H3;2-5H,1H3;2*3-5H,1-2H3;2-6H,1H3;2-5H,1H3;4*2-5H,1H3;6*2-4H,1H3;1H3;7*1-2H3.

What are the key properties of acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene)?

acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene) has a molecular weight of 3918.14 g/mol, XLogP of 58.48, 4 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1,2-dimethylbenzimidazole;3,6-dimethylimidazo[4,5-b]pyridine;bis(2,5-dimethylpyridine);ethane;1-fluoro-4-methylbenzene;2-(2-fluorophenyl)-4-methyl-1,3-thiazole;1-(5-isocyano-4-methyl-3-pyridinyl)ethanone;1-methylbenzimidazole;1-methylindazole;methyl 5-methylpyridine-2-carboxylate;2-methyl-1-phenylbenzimidazole;pentakis(2-methylpyrazine);6-methylpyrazolo[1,5-a]pyridine;4-methylpyridazine;2-methylpyridine;bis(3-methylpyridine);4-methylpyridine;1-methylpyridin-2-one;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;toluene;tris(1,4-xylene) is sourced from PubChem (CID 169426320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).