4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid)

C27H17F6N7O6 — CID 87644762

About 4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid)

4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87644762) has the molecular formula C27H17F6N7O6 and a molecular weight of 649.46 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87644762
• Molecular Formula: C27H17F6N7O6
• Molecular Weight: 649.46 g/mol
• Exact Mass: 649.11
• IUPAC Name: 4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cc(C#N)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c(C#N)c1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H15N7O2.2C2HF3O2/c1-31-17-8-12(9-24)18(15(10-25)21(17)32-2)23-29-19-13-5-7-26-11-16(13)28-22-14(20(19)30-23)4-3-6-27-22;2*3-2(4,5)1(6)7/h3-8,11H,1-2H3,(H,27,28)(H,29,30);2*(H,6,7)
• InChIKey: QSZOKAQQYSOOFP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 207.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.46
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 87644762) is 4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid) is COc1cc(C#N)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c(C#N)c1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QSZOKAQQYSOOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N7O2.2C2HF3O2/c1-31-17-8-12(9-24)18(15(10-25)21(17)32-2)23-29-19-13-5-7-26-11-16(13)28-22-14(20(19)30-23)4-3-6-27-22;2*3-2(4,5)1(6)7/h3-8,11H,1-2H3,(H,27,28)(H,29,30);2*(H,6,7).

What are the key properties of 4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid)?

4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 649.46 g/mol, XLogP of 5.28, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethoxy-2-(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-octaen-4-yl)benzene-1,3-dicarbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87644762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).