23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one

C44H56F2N8O3Si — CID 166137339

About 23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one

23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one (PubChem CID 166137339) has the molecular formula C44H56F2N8O3Si and a molecular weight of 811.07 g/mol. Its IUPAC name is 23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one.

Molecular Properties

• Compound Name: 23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one
• PubChem CID: 166137339
• Molecular Formula: C44H56F2N8O3Si
• Molecular Weight: 811.07 g/mol
• Exact Mass: 810.42
• IUPAC Name: 23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)N3CCN(C)C(CNC(=O)CCOCC46CCC(CN5C4)N6)C3)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C44H56F2N8O3Si/c1-26(2)58(27(3)4,28(5)6)17-12-33-36(45)9-8-29-18-32(55)19-34(38(29)33)40-39(46)41-35(21-48-40)42-50-43(49-41)53-15-14-52(7)31(23-53)20-47-37(56)11-16-57-25-44-13-10-30(51-44)22-54(42)24-44/h8-9,18-19,21,26-28,30-31,51,55H,10-11,13-16,20,22-25H2,1-7H3,(H,47,56)
• InChIKey: FDSMQRMXLAGYMN-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 118.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.07
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one?

The IUPAC name of 23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one (CID 166137339) is 23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one.

What is the SMILES notation for 23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one?

The canonical SMILES for 23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one is CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c5nc(nc4c3F)N3CCN(C)C(CNC(=O)CCOCC46CCC(CN5C4)N6)C3)c12)(C(C)C)C(C)C.

What is the InChIKey of 23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one?

The InChIKey is FDSMQRMXLAGYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56F2N8O3Si/c1-26(2)58(27(3)4,28(5)6)17-12-33-36(45)9-8-29-18-32(55)19-34(38(29)33)40-39(46)41-35(21-48-40)42-50-43(49-41)53-15-14-52(7)31(23-53)20-47-37(56)11-16-57-25-44-13-10-30(51-44)22-54(42)24-44/h8-9,18-19,21,26-28,30-31,51,55H,10-11,13-16,20,22-25H2,1-7H3,(H,47,56).

What are the key properties of 23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one?

23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one has a molecular weight of 811.07 g/mol, XLogP of 6.37, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 23-fluoro-24-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methyl-9-oxa-2,13,16,19,21,25,28,30-octazahexacyclo[18.7.1.12,7.14,7.115,19.022,27]hentriaconta-1(28),20,22,24,26-pentaen-12-one is sourced from PubChem (CID 166137339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).