5-(1-cyanoethoxy)-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)

C28H16F6N8O5 — CID 87197226

About 5-(1-cyanoethoxy)-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)

5-(1-cyanoethoxy)-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 87197226) has the molecular formula C28H16F6N8O5 and a molecular weight of 658.48 g/mol. Its IUPAC name is 5-(1-cyanoethoxy)-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: 5-(1-cyanoethoxy)-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: 87197226
• Molecular Formula: C28H16F6N8O5
• Molecular Weight: 658.48 g/mol
• Exact Mass: 658.11
• IUPAC Name: 5-(1-cyanoethoxy)-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: CC(C#N)Oc1cc(C#N)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c(C#N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H14N8O.2C2HF3O2/c1-13(9-25)33-16-7-14(10-26)20(15(8-16)11-27)24-31-21-17-4-6-28-12-19(17)30-23-18(22(21)32-24)3-2-5-29-23;2*3-2(4,5)1(6)7/h2-8,12-13H,1H3,(H,29,30)(H,31,32);2*(H,6,7)
• InChIKey: QCAQZTWUYNTJQD-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 221.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.48
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyanoethoxy)-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 5-(1-cyanoethoxy)-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 87197226) is 5-(1-cyanoethoxy)-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 5-(1-cyanoethoxy)-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 5-(1-cyanoethoxy)-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 CC(C#N)Oc1cc(C#N)c(-c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)c(C#N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(1-cyanoethoxy)-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 QCAQZTWUYNTJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N8O.2C2HF3O2/c1-13(9-25)33-16-7-14(10-26)20(15(8-16)11-27)24-31-21-17-4-6-28-12-19(17)30-23-18(22(21)32-24)3-2-5-29-23;2*3-2(4,5)1(6)7/h2-8,12-13H,1H3,(H,29,30)(H,31,32);2*(H,6,7).

What are the key properties of 5-(1-cyanoethoxy)-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)?

5-(1-cyanoethoxy)-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 658.48 g/mol, XLogP of 5.56, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-cyanoethoxy)-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 87197226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).