2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole

C30H16F6N4O2 — CID 25111994

About 2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole

2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole (PubChem CID 25111994) has the molecular formula C30H16F6N4O2 and a molecular weight of 578.47 g/mol. Its IUPAC name is 2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
• PubChem CID: 25111994
• Molecular Formula: C30H16F6N4O2
• Molecular Weight: 578.47 g/mol
• Exact Mass: 578.12
• IUPAC Name: 2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
• SMILES: FC(F)=C(F)Oc1cccc(-c2nc3ccc(-c4ccc5nc(-c6cccc(OC(F)=C(F)F)c6)[nH]c5c4)cc3[nH]2)c1
• InChI: InChI=1S/C30H16F6N4O2/c31-25(32)27(35)41-19-5-1-3-17(11-19)29-37-21-9-7-15(13-23(21)39-29)16-8-10-22-24(14-16)40-30(38-22)18-4-2-6-20(12-18)42-28(36)26(33)34/h1-14H,(H,37,39)(H,38,40)
• InChIKey: NXQKZUWFGQOBHW-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.47
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?

The IUPAC name of 2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole (CID 25111994) is 2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole.

What is the SMILES notation for 2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?

The canonical SMILES for 2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole is FC(F)=C(F)Oc1cccc(-c2nc3ccc(-c4ccc5nc(-c6cccc(OC(F)=C(F)F)c6)[nH]c5c4)cc3[nH]2)c1.

What is the InChIKey of 2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?

The InChIKey is NXQKZUWFGQOBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F6N4O2/c31-25(32)27(35)41-19-5-1-3-17(11-19)29-37-21-9-7-15(13-23(21)39-29)16-8-10-22-24(14-16)40-30(38-22)18-4-2-6-20(12-18)42-28(36)26(33)34/h1-14H,(H,37,39)(H,38,40).

What are the key properties of 2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?

2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole has a molecular weight of 578.47 g/mol, XLogP of 9.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,2,2-trifluoroethenoxy)phenyl]-6-[2-[3-(1,2,2-trifluoroethenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 25111994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).