6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid)

C23H18F10N6O6 — CID 86636279

About 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid)

6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 86636279) has the molecular formula C23H18F10N6O6 and a molecular weight of 664.41 g/mol. Its IUPAC name is 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 86636279
• Molecular Formula: C23H18F10N6O6
• Molecular Weight: 664.41 g/mol
• Exact Mass: 664.11
• IUPAC Name: 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid)
• SMILES: Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(F)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H15FN6.3C2HF3O2/c18-14-9-21-17-23-13-5-10(7-20-8-13)1-2-11-6-12(3-4-15(11)19)22-16(14)24-17;3*3-2(4,5)1(6)7/h3-9H,1-2,19H2,(H2,21,22,23,24);3*(H,6,7)
• InChIKey: OLJWSGMACZVBSY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 200.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.41
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid) (CID 86636279) is 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid) is Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(F)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is OLJWSGMACZVBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6.3C2HF3O2/c18-14-9-21-17-23-13-5-10(7-20-8-13)1-2-11-6-12(3-4-15(11)19)22-16(14)24-17;3*3-2(4,5)1(6)7/h3-9H,1-2,19H2,(H2,21,22,23,24);3*(H,6,7).

What are the key properties of 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid)?

6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 664.41 g/mol, XLogP of 5.08, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).