14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene

C57H56F2N4 — CID 163716169

About 14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene

14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene (PubChem CID 163716169) has the molecular formula C57H56F2N4 and a molecular weight of 838.12 g/mol. Its IUPAC name is 14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene.

Molecular Properties

• Compound Name: 14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene
• PubChem CID: 163716169
• Molecular Formula: C57H56F2N4
• Molecular Weight: 838.12 g/mol
• Exact Mass: 837.47
• IUPAC Name: 14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene
• SMILES: [2H]C([2H])([2H])C1(c2ccccc2)CC(C)(C)c2cccc(C(C)(C)C)c2N2CN(c3cc(C(C)(C)C)cc(c3)C(F)(F)c3ccc4c5ccccc5n(c4c3)-c3cc1ccn3)c1ccccc12
• InChI: InChI=1S/C57H56F2N4/c1-53(2,3)40-30-41-32-42(31-40)61-36-62(49-25-16-15-24-48(49)61)52-45(54(4,5)6)21-17-22-46(52)55(7,8)35-56(9,37-18-11-10-12-19-37)38-28-29-60-51(34-38)63-47-23-14-13-20-43(47)44-27-26-39(33-50(44)63)57(41,58)59/h10-34H,35-36H2,1-9H3/i9D3
• InChIKey: WQSULGQEDCIHNR-QSCWSVDWSA-N
• XLogP: 15.15
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.12
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene?

The IUPAC name of 14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene (CID 163716169) is 14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene.

What is the SMILES notation for 14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene?

The canonical SMILES for 14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene is [2H]C([2H])([2H])C1(c2ccccc2)CC(C)(C)c2cccc(C(C)(C)C)c2N2CN(c3cc(C(C)(C)C)cc(c3)C(F)(F)c3ccc4c5ccccc5n(c4c3)-c3cc1ccn3)c1ccccc12.

What is the InChIKey of 14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene?

The InChIKey is WQSULGQEDCIHNR-QSCWSVDWSA-N. The full InChI is InChI=1S/C57H56F2N4/c1-53(2,3)40-30-41-32-42(31-40)61-36-62(49-25-16-15-24-48(49)61)52-45(54(4,5)6)21-17-22-46(52)55(7,8)35-56(9,37-18-11-10-12-19-37)38-28-29-60-51(34-38)63-47-23-14-13-20-43(47)44-27-26-39(33-50(44)63)57(41,58)59/h10-34H,35-36H2,1-9H3/i9D3.

What are the key properties of 14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene?

14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene has a molecular weight of 838.12 g/mol, XLogP of 15.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14,26-ditert-butyl-29,29-difluoro-9,9-dimethyl-7-phenyl-7-(trideuteriomethyl)-1,3,16,23-tetrazanonacyclo[28.9.2.12,6.116,23.124,28.010,15.017,22.033,40.034,39]tetratetraconta-2,4,6(44),10(15),11,13,17,19,21,24(42),25,27,30(41),31,33(40),34,36,38-octadecaene is sourced from PubChem (CID 163716169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).