2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium

C39H33FN9O6+ — CID 137042893

About 2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium

2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium (PubChem CID 137042893) has the molecular formula C39H33FN9O6+ and a molecular weight of 742.75 g/mol. Its IUPAC name is 2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium.

Molecular Properties

• Compound Name: 2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium
• PubChem CID: 137042893
• Molecular Formula: C39H33FN9O6+
• Molecular Weight: 742.75 g/mol
• Exact Mass: 742.25
• IUPAC Name: 2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium
• SMILES: [H]/N=C1/C(c2nc3ccc(C#[N+]COc4cc(OC)cc(N5CC(O)=C(c6nc7ccc(F)cc7[nH]6)/C5=N\[H])c4)cc3[nH]2)=C(O)CN1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C39H32FN9O6/c1-52-24-10-22(11-25(14-24)53-2)48-17-32(50)34(36(48)41)38-44-28-6-4-20(8-30(28)46-38)16-43-19-55-27-13-23(12-26(15-27)54-3)49-18-33(51)35(37(49)42)39-45-29-7-5-21(40)9-31(29)47-39/h4-15H,17-19H2,1-3H3,(H5,41,42,45,46,47,50,51)/p+1
• InChIKey: BGJXIJVBVMUKGQ-UHFFFAOYSA-O
• XLogP: 6.85
• TPSA: 193.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.75
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium?

The IUPAC name of 2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium (CID 137042893) is 2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium.

What is the SMILES notation for 2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium?

The canonical SMILES for 2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium is [H]/N=C1/C(c2nc3ccc(C#[N+]COc4cc(OC)cc(N5CC(O)=C(c6nc7ccc(F)cc7[nH]6)/C5=N\[H])c4)cc3[nH]2)=C(O)CN1c1cc(OC)cc(OC)c1.

What is the InChIKey of 2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium?

The InChIKey is BGJXIJVBVMUKGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H32FN9O6/c1-52-24-10-22(11-25(14-24)53-2)48-17-32(50)34(36(48)41)38-44-28-6-4-20(8-30(28)46-38)16-43-19-55-27-13-23(12-26(15-27)54-3)49-18-33(51)35(37(49)42)39-45-29-7-5-21(40)9-31(29)47-39/h4-15H,17-19H2,1-3H3,(H5,41,42,45,46,47,50,51)/p+1.

What are the key properties of 2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium?

2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium has a molecular weight of 742.75 g/mol, XLogP of 6.85, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,5-dimethoxyphenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-N-[[3-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-5-methoxyphenoxy]methyl]-3H-benzimidazole-5-carbonitrilium is sourced from PubChem (CID 137042893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).