9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione

C60H50F2N2O2 — CID 169156705

About 9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione

9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione (PubChem CID 169156705) has the molecular formula C60H50F2N2O2 and a molecular weight of 869.07 g/mol. Its IUPAC name is 9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione.

Molecular Properties

• Compound Name: 9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione
• PubChem CID: 169156705
• Molecular Formula: C60H50F2N2O2
• Molecular Weight: 869.07 g/mol
• Exact Mass: 868.38
• IUPAC Name: 9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione
• SMILES: CC(C)(C)c1ccc2c(c1)cc1c3c(F)c4c(c(F)c3n3c5cc6c(cc5c2c13)C1CCC(CC1)C6=O)c1cc2cc(C(C)(C)C)ccc2c2c3cc5c(cc3n4c12)C(=O)C1CCC5CC1
• InChI: InChI=1S/C60H50F2N2O2/c1-59(2,3)33-15-17-35-31(19-33)21-43-49-51(61)56-50(52(62)55(49)63-45-25-39-37(23-41(45)47(35)53(43)63)27-7-11-29(12-8-27)57(39)65)44-22-32-20-34(60(4,5)6)16-18-36(32)48-42-24-38-28-9-13-30(14-10-28)58(66)40(38)26-46(42)64(56)54(44)48/h15-30H,7-14H2,1-6H3
• InChIKey: PIPCHKVJPOVDBE-UHFFFAOYSA-N
• XLogP: 16.11
• TPSA: 42.96 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.07
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione?

The IUPAC name of 9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione (CID 169156705) is 9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione.

What is the SMILES notation for 9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione?

The canonical SMILES for 9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione is CC(C)(C)c1ccc2c(c1)cc1c3c(F)c4c(c(F)c3n3c5cc6c(cc5c2c13)C1CCC(CC1)C6=O)c1cc2cc(C(C)(C)C)ccc2c2c3cc5c(cc3n4c12)C(=O)C1CCC5CC1.

What is the InChIKey of 9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione?

The InChIKey is PIPCHKVJPOVDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50F2N2O2/c1-59(2,3)33-15-17-35-31(19-33)21-43-49-51(61)56-50(52(62)55(49)63-45-25-39-37(23-41(45)47(35)53(43)63)27-7-11-29(12-8-27)57(39)65)44-22-32-20-34(60(4,5)6)16-18-36(32)48-42-24-38-28-9-13-30(14-10-28)58(66)40(38)26-46(42)64(56)54(44)48/h15-30H,7-14H2,1-6H3.

What are the key properties of 9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione?

9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione has a molecular weight of 869.07 g/mol, XLogP of 16.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,33-ditert-butyl-15,39-difluoro-17,41-diazapentadecacyclo[44.2.2.222,25.15,41.117,29.02,44.04,42.06,11.014,40.016,38.018,28.020,26.030,35.013,51.037,52]tetrapentaconta-2(44),3,5,7,9,11,13(51),14(40),15,18,20(26),27,29,31,33,35,37(52),38,42-nonadecaene-21,45-dione is sourced from PubChem (CID 169156705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).