3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid)

C27H19ClF6N6O4S — CID 87644685

About 3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid)

3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87644685) has the molecular formula C27H19ClF6N6O4S and a molecular weight of 673.00 g/mol. Its IUPAC name is 3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87644685
• Molecular Formula: C27H19ClF6N6O4S
• Molecular Weight: 673.00 g/mol
• Exact Mass: 672.08
• IUPAC Name: 3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)Sc1cc(Cl)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/C23H17ClN6S.2C2HF3O2/c1-12(2)31-14-8-13(10-25)19(17(24)9-14)23-29-20-15-5-7-26-11-18(15)28-22-16(21(20)30-23)4-3-6-27-22;2*3-2(4,5)1(6)7/h3-9,11-12H,1-2H3,(H,27,28)(H,29,30);2*(H,6,7)
• InChIKey: CBRCKRGNZKOFEK-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 164.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.00
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 87644685) is 3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid) is CC(C)Sc1cc(Cl)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 3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CBRCKRGNZKOFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6S.2C2HF3O2/c1-12(2)31-14-8-13(10-25)19(17(24)9-14)23-29-20-15-5-7-26-11-18(15)28-22-16(21(20)30-23)4-3-6-27-22;2*3-2(4,5)1(6)7/h3-9,11-12H,1-2H3,(H,27,28)(H,29,30);2*(H,6,7).

What are the key properties of 3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid)?

3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 673.00 g/mol, XLogP of 7.55, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-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)-5-propan-2-ylsulfanylbenzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87644685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).