9,33-ditert-butyl-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione

C64H48F12N2O2 — CID 169156621

About 9,33-ditert-butyl-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione

9,33-ditert-butyl-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione (PubChem CID 169156621) has the molecular formula C64H48F12N2O2 and a molecular weight of 1105.08 g/mol. Its IUPAC name is 9,33-ditert-butyl-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione.

Molecular Properties

• Compound Name: 9,33-ditert-butyl-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione
• PubChem CID: 169156621
• Molecular Formula: C64H48F12N2O2
• Molecular Weight: 1105.08 g/mol
• Exact Mass: 1104.35
• IUPAC Name: 9,33-ditert-butyl-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione
• SMILES: CC(C)(C)c1ccc2c(c1)cc1c3cc4c(cc3n3c5cc6c(cc5c2c13)C1(C(F)(F)F)CCC(C(F)(F)F)(CC1)C6=O)c1cc2cc(C(C)(C)C)ccc2c2c3cc5c(cc3n4c12)C(=O)C1(C(F)(F)F)CCC5(C(F)(F)F)CC1
• InChI: InChI=1S/C64H48F12N2O2/c1-55(2,3)31-7-9-33-29(19-31)21-37-35-25-46-36(26-45(35)77-47-27-39-43(23-41(47)49(33)51(37)77)57(61(65,66)67)11-15-59(16-12-57,53(39)79)63(71,72)73)38-22-30-20-32(56(4,5)6)8-10-34(30)50-42-24-44-40(28-48(42)78(46)52(38)50)54(80)60(64(74,75)76)17-13-58(44,14-18-60)62(68,69)70/h7-10,19-28H,11-18H2,1-6H3
• InChIKey: YUPKXOKRRCYECR-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 42.96 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.08
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,33-ditert-butyl-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione?

The IUPAC name of 9,33-ditert-butyl-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione (CID 169156621) is 9,33-ditert-butyl-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione.

What is the SMILES notation for 9,33-ditert-butyl-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione?

The canonical SMILES for 9,33-ditert-butyl-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione is CC(C)(C)c1ccc2c(c1)cc1c3cc4c(cc3n3c5cc6c(cc5c2c13)C1(C(F)(F)F)CCC(C(F)(F)F)(CC1)C6=O)c1cc2cc(C(C)(C)C)ccc2c2c3cc5c(cc3n4c12)C(=O)C1(C(F)(F)F)CCC5(C(F)(F)F)CC1.

What is the InChIKey of 9,33-ditert-butyl-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione?

The InChIKey is YUPKXOKRRCYECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48F12N2O2/c1-55(2,3)31-7-9-33-29(19-31)21-37-35-25-46-36(26-45(35)77-47-27-39-43(23-41(47)49(33)51(37)77)57(61(65,66)67)11-15-59(16-12-57,53(39)79)63(71,72)73)38-22-30-20-32(56(4,5)6)8-10-34(30)50-42-24-44-40(28-48(42)78(46)52(38)50)54(80)60(64(74,75)76)17-13-58(44,14-18-60)62(68,69)70/h7-10,19-28H,11-18H2,1-6H3.

What are the key properties of 9,33-ditert-butyl-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione?

9,33-ditert-butyl-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione has a molecular weight of 1105.08 g/mol, XLogP of 19.13, 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-1,22,25,46-tetrakis(trifluoromethyl)-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),14,16(38),18,20(26),27,29,31,33,35,37(52),39,42-nonadecaene-21,45-dione is sourced from PubChem (CID 169156621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).