10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene

C65H44F10N8+4 — CID 91055310

About 10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene

10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene (PubChem CID 91055310) has the molecular formula C65H44F10N8+4 and a molecular weight of 1127.10 g/mol. Its IUPAC name is 10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene.

Molecular Properties

• Compound Name: 10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene
• PubChem CID: 91055310
• Molecular Formula: C65H44F10N8+4
• Molecular Weight: 1127.10 g/mol
• Exact Mass: 1126.35
• IUPAC Name: 10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene
• SMILES: FC(F)(F)c1ccc([N+]2=Cc3cccc4ccn(c34)C2)cc1.Fc1cc(F)c(F)c([N+]2=Cc3cccc4ccn(c34)C2)c1F.Fc1cc(F)cc([N+]2=Cc3cccc4ccn(c34)C2)c1.Fc1cccc([N+]2=Cc3cccc4ccn(c34)C2)c1
• InChI: InChI=1S/C17H12F3N2.C16H9F4N2.C16H11F2N2.C16H12FN2/c18-17(19,20)14-4-6-15(7-5-14)22-10-13-3-1-2-12-8-9-21(11-22)16(12)13;17-11-6-12(18)14(20)16(13(11)19)22-7-10-3-1-2-9-4-5-21(8-22)15(9)10;17-13-6-14(18)8-15(7-13)20-9-12-3-1-2-11-4-5-19(10-20)16(11)12;17-14-5-2-6-15(9-14)19-10-13-4-1-3-12-7-8-18(11-19)16(12)13/h1-10H,11H2;1-7H,8H2;1-9H,10H2;1-10H,11H2/q4*+1
• InChIKey: BKOHCHZYBPHYEB-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 31.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.10
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene?

The IUPAC name of 10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene (CID 91055310) is 10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene.

What is the SMILES notation for 10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene?

The canonical SMILES for 10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene is FC(F)(F)c1ccc([N+]2=Cc3cccc4ccn(c34)C2)cc1.Fc1cc(F)c(F)c([N+]2=Cc3cccc4ccn(c34)C2)c1F.Fc1cc(F)cc([N+]2=Cc3cccc4ccn(c34)C2)c1.Fc1cccc([N+]2=Cc3cccc4ccn(c34)C2)c1.

What is the InChIKey of 10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene?

The InChIKey is BKOHCHZYBPHYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N2.C16H9F4N2.C16H11F2N2.C16H12FN2/c18-17(19,20)14-4-6-15(7-5-14)22-10-13-3-1-2-12-8-9-21(11-22)16(12)13;17-11-6-12(18)14(20)16(13(11)19)22-7-10-3-1-2-9-4-5-21(8-22)15(9)10;17-13-6-14(18)8-15(7-13)20-9-12-3-1-2-11-4-5-19(10-20)16(11)12;17-14-5-2-6-15(9-14)19-10-13-4-1-3-12-7-8-18(11-19)16(12)13/h1-10H,11H2;1-7H,8H2;1-9H,10H2;1-10H,11H2/q4*+1.

What are the key properties of 10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene?

10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene has a molecular weight of 1127.10 g/mol, XLogP of 15.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3,5-difluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(3-fluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-(2,3,5,6-tetrafluorophenyl)-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene;10-[4-(trifluoromethyl)phenyl]-1-aza-10-azoniatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene is sourced from PubChem (CID 91055310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).