4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)

C23H15F6N5O4 — CID 87191149

IUPAC4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cc1
InChIInChI=1S/C19H13N5.2C2HF3O2/c1-2-5-12(6-3-1)18-23-16-13-8-10-20-11-15(13)22-19-14(17(16)24-18)7-4-9-21-19;2*3-2(4,5)1(6)7/h1-11H,(H,21,22)(H,23,24);2*(H,6,7)
InChIKeyDXVJXYYGZSZICN-UHFFFAOYSA-N
MW539.39 g/mol
LogP5.52
Rot. Bonds1

About 4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)

4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87191149) has the molecular formula C23H15F6N5O4 and a molecular weight of 539.39 g/mol. Its IUPAC name is 4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)
PubChem CID87191149
Molecular FormulaC23H15F6N5O4
Molecular Weight539.39 g/mol
Exact Mass539.10
IUPAC Name4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cc1
InChIInChI=1S/C19H13N5.2C2HF3O2/c1-2-5-12(6-3-1)18-23-16-13-8-10-20-11-15(13)22-19-14(17(16)24-18)7-4-9-21-19;2*3-2(4,5)1(6)7/h1-11H,(H,21,22)(H,23,24);2*(H,6,7)
InChIKeyDXVJXYYGZSZICN-UHFFFAOYSA-N
XLogP5.52
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.39
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) (CID 87191149) is 4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)cc1.
What is the InChIKey of 4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DXVJXYYGZSZICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5.2C2HF3O2/c1-2-5-12(6-3-1)18-23-16-13-8-10-20-11-15(13)22-19-14(17(16)24-18)7-4-9-21-19;2*3-2(4,5)1(6)7/h1-11H,(H,21,22)(H,23,24);2*(H,6,7).
What are the key properties of 4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?
4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.39 g/mol, XLogP of 5.52, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87191149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).