2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine

C34H20F12N8 — CID 15268679

About 2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine

2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine (PubChem CID 15268679) has the molecular formula C34H20F12N8 and a molecular weight of 768.57 g/mol. Its IUPAC name is 2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine.

Molecular Properties

• Compound Name: 2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine
• PubChem CID: 15268679
• Molecular Formula: C34H20F12N8
• Molecular Weight: 768.57 g/mol
• Exact Mass: 768.16
• IUPAC Name: 2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine
• SMILES: FC(F)(F)c1ccc(NC2=NC(=C3N=C(Nc4ccc(C(F)(F)F)cc4)C(Nc4ccc(C(F)(F)F)cc4)=N3)N=C2Nc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C34H20F12N8/c35-31(36,37)17-1-9-21(10-2-17)47-25-26(48-22-11-3-18(4-12-22)32(38,39)40)52-29(51-25)30-53-27(49-23-13-5-19(6-14-23)33(41,42)43)28(54-30)50-24-15-7-20(8-16-24)34(44,45)46/h1-16H,(H,47,51)(H,48,52)(H,49,53)(H,50,54)
• InChIKey: XNGFACAMQRVDPI-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 97.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.57
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine?

The IUPAC name of 2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine (CID 15268679) is 2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine.

What is the SMILES notation for 2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine?

The canonical SMILES for 2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine is FC(F)(F)c1ccc(NC2=NC(=C3N=C(Nc4ccc(C(F)(F)F)cc4)C(Nc4ccc(C(F)(F)F)cc4)=N3)N=C2Nc2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine?

The InChIKey is XNGFACAMQRVDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F12N8/c35-31(36,37)17-1-9-21(10-2-17)47-25-26(48-22-11-3-18(4-12-22)32(38,39)40)52-29(51-25)30-53-27(49-23-13-5-19(6-14-23)33(41,42)43)28(54-30)50-24-15-7-20(8-16-24)34(44,45)46/h1-16H,(H,47,51)(H,48,52)(H,49,53)(H,50,54).

What are the key properties of 2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine?

2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine has a molecular weight of 768.57 g/mol, XLogP of 10.26, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-bis[4-(trifluoromethyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(trifluoromethyl)phenyl]imidazole-4,5-diamine is sourced from PubChem (CID 15268679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).