16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene

C31H28BFN2S — CID 162427996

About 16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene

16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene (PubChem CID 162427996) has the molecular formula C31H28BFN2S and a molecular weight of 490.46 g/mol. Its IUPAC name is 16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene.

Molecular Properties

• Compound Name: 16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene
• PubChem CID: 162427996
• Molecular Formula: C31H28BFN2S
• Molecular Weight: 490.46 g/mol
• Exact Mass: 490.21
• IUPAC Name: 16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(cc(C(C)(C)C)cc3-n3nc(F)c4c5ccccc5cc1c43)S2
• InChI: InChI=1S/C31H28BFN2S/c1-30(2,3)18-11-12-24-21(14-18)32-22-13-17-9-7-8-10-20(17)26-28(22)35(34-29(26)33)23-15-19(31(4,5)6)16-25(36-24)27(23)32/h7-16H,1-6H3
• InChIKey: XUAFZTXLZJHFGA-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene?

The IUPAC name of 16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene (CID 162427996) is 16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene.

What is the SMILES notation for 16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene?

The canonical SMILES for 16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene is CC(C)(C)c1ccc2c(c1)B1c3c(cc(C(C)(C)C)cc3-n3nc(F)c4c5ccccc5cc1c43)S2.

What is the InChIKey of 16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene?

The InChIKey is XUAFZTXLZJHFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BFN2S/c1-30(2,3)18-11-12-24-21(14-18)32-22-13-17-9-7-8-10-20(17)26-28(22)35(34-29(26)33)23-15-19(31(4,5)6)16-25(36-24)27(23)32/h7-16H,1-6H3.

What are the key properties of 16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene?

16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene has a molecular weight of 490.46 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16,23-ditert-butyl-11-fluoro-19-thia-12,13-diaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4,6,8,10(27),11,14(26),15,17,20(25),21,23-dodecaene is sourced from PubChem (CID 162427996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).