carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

C103H106F5N19O17S6 — CID 159564454

About carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (PubChem CID 159564454) has the molecular formula C103H106F5N19O17S6 and a molecular weight of 2169.49 g/mol. Its IUPAC name is carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
• PubChem CID: 159564454
• Molecular Formula: C103H106F5N19O17S6
• Molecular Weight: 2169.49 g/mol
• Exact Mass: 2167.63
• IUPAC Name: carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
• SMILES: COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C.COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.COc1ccnc(CS(=O)c2nc3ccc(-n4cccc4)cc3[nH]2)c1C.COc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1OC.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.O=C(F)F
• InChI: InChI=1S/C19H18N4O2S.C18H21N3O3S.2C17H19N3O3S.C16H14F3N3O2S.C15H15N3O3S.CF2O/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23;1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15;1-20-13-7-8-16-12(14(13)21-2)9-22(19)15-17-10-5-3-4-6-11(10)18-15;2-1(3)4/h3-11H,12H2,1-2H3,(H,21,22);3-4,6-9H,5,10-12H2,1-2H3,(H,20,21);2*5-8H,9H2,1-4H3,(H,19,20);2-7H,8-9H2,1H3,(H,21,22);3-8H,9H2,1-2H3,(H,17,18)
• InChIKey: MHAHUFLMRGRMNV-UHFFFAOYSA-N
• XLogP: 19.01
• TPSA: 466.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2169.49
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?

The IUPAC name of carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (CID 159564454) is carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

What is the SMILES notation for carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?

The canonical SMILES for carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C.COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.COc1ccnc(CS(=O)c2nc3ccc(-n4cccc4)cc3[nH]2)c1C.COc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1OC.Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1.O=C(F)F.

What is the InChIKey of carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?

The InChIKey is MHAHUFLMRGRMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S.C18H21N3O3S.2C17H19N3O3S.C16H14F3N3O2S.C15H15N3O3S.CF2O/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23;1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15;1-20-13-7-8-16-12(14(13)21-2)9-22(19)15-17-10-5-3-4-6-11(10)18-15;2-1(3)4/h3-11H,12H2,1-2H3,(H,21,22);3-4,6-9H,5,10-12H2,1-2H3,(H,20,21);2*5-8H,9H2,1-4H3,(H,19,20);2-7H,8-9H2,1H3,(H,21,22);3-8H,9H2,1-2H3,(H,17,18);.

What are the key properties of carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?

carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 2169.49 g/mol, XLogP of 19.01, 33 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for carbonyl difluoride;2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;bis(6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 159564454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).