5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione

C33H41F3N6O3 — CID 58222963

About 5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione

5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione (PubChem CID 58222963) has the molecular formula C33H41F3N6O3 and a molecular weight of 626.72 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione.

Molecular Properties

• Compound Name: 5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione
• PubChem CID: 58222963
• Molecular Formula: C33H41F3N6O3
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.32
• IUPAC Name: 5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione
• SMILES: O=C1CCCCCCCCCCCCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc1cc2
• InChI: InChI=1S/C33H41F3N6O3/c34-33(35,36)23-45-32-41-30-38-22-24-13-15-25(16-14-24)28(43)12-10-8-6-4-2-1-3-5-7-9-11-21-37-29(44)26-17-19-27(20-18-26)39-31(40-30)42-32/h13-20H,1-12,21-23H2,(H,37,44)(H2,38,39,40,41,42)
• InChIKey: IGNNTHJBFYJGKC-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione?

The IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione (CID 58222963) is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione.

What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione?

The canonical SMILES for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione is O=C1CCCCCCCCCCCCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc1cc2.

What is the InChIKey of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione?

The InChIKey is IGNNTHJBFYJGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N6O3/c34-33(35,36)23-45-32-41-30-38-22-24-13-15-25(16-14-24)28(43)12-10-8-6-4-2-1-3-5-7-9-11-21-37-29(44)26-17-19-27(20-18-26)39-31(40-30)42-32/h13-20H,1-12,21-23H2,(H,37,44)(H2,38,39,40,41,42).

What are the key properties of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione?

5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione has a molecular weight of 626.72 g/mol, XLogP of 7.78, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione is sourced from PubChem (CID 58222963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).