2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine

C26H17F6N9O — CID 122178754

About 2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine

2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 122178754) has the molecular formula C26H17F6N9O and a molecular weight of 585.47 g/mol. Its IUPAC name is 2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

• Compound Name: 2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine
• PubChem CID: 122178754
• Molecular Formula: C26H17F6N9O
• Molecular Weight: 585.47 g/mol
• Exact Mass: 585.15
• IUPAC Name: 2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine
• SMILES: Cn1cc2c(nc(N=C(Nc3cccc(C(F)(F)F)c3)Nc3cccc(C(F)(F)F)c3)n3nc(-c4ccco4)nc23)n1
• InChI: InChI=1S/C26H17F6N9O/c1-40-13-18-20(38-40)36-24(41-22(18)35-21(39-41)19-9-4-10-42-19)37-23(33-16-7-2-5-14(11-16)25(27,28)29)34-17-8-3-6-15(12-17)26(30,31)32/h2-13H,1H3,(H2,33,34,36,37,38)
• InChIKey: BCDSKVUYBBUTTM-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 110.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.47
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine?

The IUPAC name of 2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine (CID 122178754) is 2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine.

What is the SMILES notation for 2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine?

The canonical SMILES for 2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine is Cn1cc2c(nc(N=C(Nc3cccc(C(F)(F)F)c3)Nc3cccc(C(F)(F)F)c3)n3nc(-c4ccco4)nc23)n1.

What is the InChIKey of 2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine?

The InChIKey is BCDSKVUYBBUTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F6N9O/c1-40-13-18-20(38-40)36-24(41-22(18)35-21(39-41)19-9-4-10-42-19)37-23(33-16-7-2-5-14(11-16)25(27,28)29)34-17-8-3-6-15(12-17)26(30,31)32/h2-13H,1H3,(H2,33,34,36,37,38).

What are the key properties of 2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine?

2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 585.47 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-1,3-bis[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 122178754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).