12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione

C65H62F2N2O2 — CID 169156682

About 12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione

12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione (PubChem CID 169156682) has the molecular formula C65H62F2N2O2 and a molecular weight of 941.22 g/mol. Its IUPAC name is 12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione.

Molecular Properties

• Compound Name: 12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione
• PubChem CID: 169156682
• Molecular Formula: C65H62F2N2O2
• Molecular Weight: 941.22 g/mol
• Exact Mass: 940.48
• IUPAC Name: 12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione
• SMILES: CC12CCC(C)(CC1)c1cc3c4cc(C(C)(C)C)cc5c6c(F)c7c(c(F)c6n(c3cc1C2=O)c45)c1cc2c3c4c(cc2c2c5cc6c(cc5n7c12)C(=O)C1CCC6CC1)CCCC4(C(C)(C)C)CCC3
• InChI: InChI=1S/C65H62F2N2O2/c1-61(2,3)34-24-40-38-28-46-42(60(71)64(8)21-19-63(46,7)20-22-64)30-47(38)68-55(40)44(25-34)50-53(66)58-51(54(67)57(50)68)45-27-37-35-12-10-18-65(62(4,5)6)17-9-11-33(52(35)65)23-39(37)49-43-26-36-31-13-15-32(16-14-31)59(70)41(36)29-48(43)69(58)56(45)49/h23-32H,9-22H2,1-8H3
• InChIKey: LVMWBBSTUHNYLF-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 42.96 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.22
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione?

The IUPAC name of 12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione (CID 169156682) is 12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione.

What is the SMILES notation for 12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione?

The canonical SMILES for 12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione is CC12CCC(C)(CC1)c1cc3c4cc(C(C)(C)C)cc5c6c(F)c7c(c(F)c6n(c3cc1C2=O)c45)c1cc2c3c4c(cc2c2c5cc6c(cc5n7c12)C(=O)C1CCC6CC1)CCCC4(C(C)(C)C)CCC3.

What is the InChIKey of 12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione?

The InChIKey is LVMWBBSTUHNYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H62F2N2O2/c1-61(2,3)34-24-40-38-28-46-42(60(71)64(8)21-19-63(46,7)20-22-64)30-47(38)68-55(40)44(25-34)50-53(66)58-51(54(67)57(50)68)45-27-37-35-12-10-18-65(62(4,5)6)17-9-11-33(52(35)65)23-39(37)49-43-26-36-31-13-15-32(16-14-31)59(70)41(36)29-48(43)69(58)56(45)49/h23-32H,9-22H2,1-8H3.

What are the key properties of 12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione?

12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione has a molecular weight of 941.22 g/mol, XLogP of 17.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,37-ditert-butyl-21,41-difluoro-28,31-dimethyl-23,43-diazahexadecacyclo[46.2.2.228,31.15,43.18,12.123,35.02,46.04,44.06,17.020,42.022,40.024,34.026,32.016,57.019,53.039,54]heptapentaconta-2(46),3,5,7,16(57),17,19(53),20,22(40),24,26(32),33,35(54),36,38,41,44-heptadecaene-27,47-dione is sourced from PubChem (CID 169156682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).