48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene

C56H22F2N20 — CID 177463956

About 48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene

48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene (PubChem CID 177463956) has the molecular formula C56H22F2N20 and a molecular weight of 1012.93 g/mol. Its IUPAC name is 48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene.

Molecular Properties

• Compound Name: 48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene
• PubChem CID: 177463956
• Molecular Formula: C56H22F2N20
• Molecular Weight: 1012.93 g/mol
• Exact Mass: 1012.23
• IUPAC Name: 48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene
• SMILES: Fc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1F)-c1nc2c3cccnc3c3ncccc3c2nc1-6)c1nc2c3cccnc3c3ncccc3c2nc51)-c1nc2c3cccnc3c3ncccc3c2nc1-4
• InChI: InChI=1S/C56H22F2N20/c57-29-19-27-28(20-30(29)58)50-71-49(27)72-51-43-45(67-39-23-9-3-15-61-33(23)31-21(37(39)65-43)7-1-13-59-31)53(74-51)76-55-47-48(70-42-26-12-6-18-64-36(26)35-25(41(42)69-47)11-5-17-63-35)56(78-55)77-54-46-44(52(73-50)75-54)66-38-22-8-2-14-60-32(22)34-24(40(38)68-46)10-4-16-62-34/h1-20H,(H2,71,72,73,74,75,76,77,78)
• InChIKey: FLMDLJVGHIXIRV-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 263.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.93
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene?

The IUPAC name of 48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene (CID 177463956) is 48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene.

What is the SMILES notation for 48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene?

The canonical SMILES for 48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene is Fc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1F)-c1nc2c3cccnc3c3ncccc3c2nc1-6)c1nc2c3cccnc3c3ncccc3c2nc51)-c1nc2c3cccnc3c3ncccc3c2nc1-4.

What is the InChIKey of 48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene?

The InChIKey is FLMDLJVGHIXIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H22F2N20/c57-29-19-27-28(20-30(29)58)50-71-49(27)72-51-43-45(67-39-23-9-3-15-61-33(23)31-21(37(39)65-43)7-1-13-59-31)53(74-51)76-55-47-48(70-42-26-12-6-18-64-36(26)35-25(41(42)69-47)11-5-17-63-35)56(78-55)77-54-46-44(52(73-50)75-54)66-38-22-8-2-14-60-32(22)34-24(40(38)68-46)10-4-16-62-34/h1-20H,(H2,71,72,73,74,75,76,77,78).

What are the key properties of 48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene?

48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene has a molecular weight of 1012.93 g/mol, XLogP of 10.27, 0 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 48,49-difluoro-2,5,11,14,20,23,26,32,35,41,44,53,56,62,65,71,73,74,75,76-icosazaoctadecacyclo[52.18.1.13,22.124,43.145,52.04,21.06,19.07,12.013,18.025,42.027,40.028,33.034,39.046,51.055,72.057,70.058,63.064,69]hexaheptaconta-1,3,5,7(12),8,10,13(18),14,16,19,21,23,25,27(40),28(33),29,31,34(39),35,37,41,43(75),44,46,48,50,52,54(73),55,57(70),58(63),59,61,64(69),65,67,71-heptatriacontaene is sourced from PubChem (CID 177463956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).