tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid)

C29H24F9N7O9 — CID 173028072

About tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid)

tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173028072) has the molecular formula C29H24F9N7O9 and a molecular weight of 785.53 g/mol. Its IUPAC name is tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 173028072
• Molecular Formula: C29H24F9N7O9
• Molecular Weight: 785.53 g/mol
• Exact Mass: 785.15
• IUPAC Name: tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)N(C(=O)O)c1cnccc1-c1nc2c(n1O)-c1ccncc1Nc1ncccc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H21N7O3.3C2HF3O2/c1-23(2,3)29(22(31)32)17-12-25-10-7-14(17)21-28-18-15-5-4-8-26-20(15)27-16-11-24-9-6-13(16)19(18)30(21)33;3*3-2(4,5)1(6)7/h4-12,33H,1-3H3,(H,26,27)(H,31,32);3*(H,6,7)
• InChIKey: YRWKLOWXIKHUTC-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 241.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	785.53
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid) (CID 173028072) is tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid) is CC(C)(C)N(C(=O)O)c1cnccc1-c1nc2c(n1O)-c1ccncc1Nc1ncccc1-2.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 tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is YRWKLOWXIKHUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3.3C2HF3O2/c1-23(2,3)29(22(31)32)17-12-25-10-7-14(17)21-28-18-15-5-4-8-26-20(15)27-16-11-24-9-6-13(16)19(18)30(21)33;3*3-2(4,5)1(6)7/h4-12,33H,1-3H3,(H,26,27)(H,31,32);3*(H,6,7).

What are the key properties of tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid)?

tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 785.53 g/mol, XLogP of 6.55, 2 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[4-(5-hydroxy-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)-3-pyridinyl]carbamic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173028072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).