9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene

C72H34F8N4 — CID 171402837

About 9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene

9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene (PubChem CID 171402837) has the molecular formula C72H34F8N4 and a molecular weight of 1107.08 g/mol. Its IUPAC name is 9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene.

Molecular Properties

• Compound Name: 9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene
• PubChem CID: 171402837
• Molecular Formula: C72H34F8N4
• Molecular Weight: 1107.08 g/mol
• Exact Mass: 1106.27
• IUPAC Name: 9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene
• SMILES: FC1(F)c2ccccc2C(F)(F)c2cc3c(cc21)c1c2c4c5c(ncc4n4c6cc7c(cc6c(c6c8c9c(ncc8n3c16)C1c3ccccc3C9c3ccccc31)c24)C(F)(F)c1ccccc1C7(F)F)C1c2ccccc2C5c2ccccc21
• InChI: InChI=1S/C72H34F8N4/c73-69(74)41-21-9-12-24-44(41)72(79,80)48-28-50-39(25-45(48)69)57-63-59-51(29-81-65-55-35-17-5-1-13-31(35)53(61(59)65)32-14-2-6-18-36(32)55)83-49-27-47-46(70(75,76)42-22-10-11-23-43(42)71(47,77)78)26-40(49)58(67(63)83)64-60-52(84(50)68(57)64)30-82-66-56-37-19-7-3-15-33(37)54(62(60)66)34-16-4-8-20-38(34)56/h1-30,53-56H
• InChIKey: XCJOOJVYPKWVTI-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 34.60 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.08
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene?

The IUPAC name of 9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene (CID 171402837) is 9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene.

What is the SMILES notation for 9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene?

The canonical SMILES for 9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene is FC1(F)c2ccccc2C(F)(F)c2cc3c(cc21)c1c2c4c5c(ncc4n4c6cc7c(cc6c(c6c8c9c(ncc8n3c16)C1c3ccccc3C9c3ccccc31)c24)C(F)(F)c1ccccc1C7(F)F)C1c2ccccc2C5c2ccccc21.

What is the InChIKey of 9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene?

The InChIKey is XCJOOJVYPKWVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H34F8N4/c73-69(74)41-21-9-12-24-44(41)72(79,80)48-28-50-39(25-45(48)69)57-63-59-51(29-81-65-55-35-17-5-1-13-31(35)53(61(59)65)32-14-2-6-18-36(32)55)83-49-27-47-46(70(75,76)42-22-10-11-23-43(42)71(47,77)78)26-40(49)58(67(63)83)64-60-52(84(50)68(57)64)30-82-66-56-37-19-7-3-15-33(37)54(62(60)66)34-16-4-8-20-38(34)56/h1-30,53-56H.

What are the key properties of 9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene?

9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene has a molecular weight of 1107.08 g/mol, XLogP of 17.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9,16,16,40,40,47,47-octafluoro-20,23,51,54-tetrazahenicosacyclo[54.6.6.625,32.14,36.15,35.02,55.03,52.06,19.08,17.010,15.021,34.024,33.026,31.037,50.039,48.041,46.057,62.063,68.020,70.051,69.071,76]hexaheptaconta-2,4,6,8(17),10,12,14,18,21,23,26,28,30,33,35(70),36(69),37,39(48),41,43,45,49,52,54,57,59,61,63,65,67,71,73,75-tritriacontaene is sourced from PubChem (CID 171402837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).