5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene

C32H17F8N3 — CID 167116716

IUPAC5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene
SMILESFC1(F)CC(F)(F)c2c1ncc1c2c2c3c4c(c5c6c7c(ncc6n1c25)C(F)(F)CC7(F)F)CCc1cccc(c1-4)CC3
InChIInChI=1S/C32H17F8N3/c33-29(34)10-31(37,38)27-24(29)22-16(8-41-27)43-17-9-42-28-25(30(35,36)11-32(28,39)40)23(17)21-15-7-5-13-3-1-2-12-4-6-14(19(15)18(12)13)20(22)26(21)43/h1-3,8-9H,4-7,10-11H2
InChIKeyYBPLQFDYRYFROC-UHFFFAOYSA-N
MW595.49 g/mol
LogP8.67
Rot. Bonds

About 5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene

5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene (PubChem CID 167116716) has the molecular formula C32H17F8N3 and a molecular weight of 595.49 g/mol. Its IUPAC name is 5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene.

Molecular Properties

Compound Name5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene
PubChem CID167116716
Molecular FormulaC32H17F8N3
Molecular Weight595.49 g/mol
Exact Mass595.13
IUPAC Name5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene
SMILESFC1(F)CC(F)(F)c2c1ncc1c2c2c3c4c(c5c6c7c(ncc6n1c25)C(F)(F)CC7(F)F)CCc1cccc(c1-4)CC3
InChIInChI=1S/C32H17F8N3/c33-29(34)10-31(37,38)27-24(29)22-16(8-41-27)43-17-9-42-28-25(30(35,36)11-32(28,39)40)23(17)21-15-7-5-13-3-1-2-12-4-6-14(19(15)18(12)13)20(22)26(21)43/h1-3,8-9H,4-7,10-11H2
InChIKeyYBPLQFDYRYFROC-UHFFFAOYSA-N
XLogP8.67
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.49
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene?
The IUPAC name of 5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene (CID 167116716) is 5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene.
What is the SMILES notation for 5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene?
The canonical SMILES for 5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene is FC1(F)CC(F)(F)c2c1ncc1c2c2c3c4c(c5c6c7c(ncc6n1c25)C(F)(F)CC7(F)F)CCc1cccc(c1-4)CC3.
What is the InChIKey of 5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene?
The InChIKey is YBPLQFDYRYFROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17F8N3/c33-29(34)10-31(37,38)27-24(29)22-16(8-41-27)43-17-9-42-28-25(30(35,36)11-32(28,39)40)23(17)21-15-7-5-13-3-1-2-12-4-6-14(19(15)18(12)13)20(22)26(21)43/h1-3,8-9H,4-7,10-11H2.
What are the key properties of 5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene?
5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene has a molecular weight of 595.49 g/mol, XLogP of 8.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7,7,17,17,19,19-octafluoro-9,12,15-triazadecacyclo[24.6.2.12,12.03,11.04,8.013,21.016,20.023,33.030,34.022,35]pentatriaconta-1,3,8,10,13,15,20,22(35),23(33),26,28,30(34)-dodecaene is sourced from PubChem (CID 167116716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).