18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene

C44H34F8N4 — CID 169156497

IUPAC18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene
SMILESCC(C)(C)c1cc2c3cc4c(cc3n3c5cnc6c(c5c(c1)c23)C(F)(F)CCC6(F)F)c1cc(C(C)(C)C)cc2c3c5c(ncc3n4c12)C(F)(F)CCC5(F)F
InChIInChI=1S/C44H34F8N4/c1-39(2,3)19-11-23-21-15-28-22(16-27(21)55-29-17-53-37-33(31(29)25(13-19)35(23)55)41(45,46)7-9-43(37,49)50)24-12-20(40(4,5)6)14-26-32-30(56(28)36(24)26)18-54-38-34(32)42(47,48)8-10-44(38,51)52/h11-18H,7-10H2,1-6H3
InChIKeyIWXOASCBPIZIAG-UHFFFAOYSA-N
MW770.77 g/mol
LogP13.33
Rot. Bonds

About 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene

18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene (PubChem CID 169156497) has the molecular formula C44H34F8N4 and a molecular weight of 770.77 g/mol. Its IUPAC name is 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene.

Molecular Properties

Compound Name18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene
PubChem CID169156497
Molecular FormulaC44H34F8N4
Molecular Weight770.77 g/mol
Exact Mass770.27
IUPAC Name18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene
SMILESCC(C)(C)c1cc2c3cc4c(cc3n3c5cnc6c(c5c(c1)c23)C(F)(F)CCC6(F)F)c1cc(C(C)(C)C)cc2c3c5c(ncc3n4c12)C(F)(F)CCC5(F)F
InChIInChI=1S/C44H34F8N4/c1-39(2,3)19-11-23-21-15-28-22(16-27(21)55-29-17-53-37-33(31(29)25(13-19)35(23)55)41(45,46)7-9-43(37,49)50)24-12-20(40(4,5)6)14-26-32-30(56(28)36(24)26)18-54-38-34(32)42(47,48)8-10-44(38,51)52/h11-18H,7-10H2,1-6H3
InChIKeyIWXOASCBPIZIAG-UHFFFAOYSA-N
XLogP13.33
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.77
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene?
The IUPAC name of 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene (CID 169156497) is 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene.
What is the SMILES notation for 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene?
The canonical SMILES for 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene is CC(C)(C)c1cc2c3cc4c(cc3n3c5cnc6c(c5c(c1)c23)C(F)(F)CCC6(F)F)c1cc(C(C)(C)C)cc2c3c5c(ncc3n4c12)C(F)(F)CCC5(F)F.
What is the InChIKey of 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene?
The InChIKey is IWXOASCBPIZIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F8N4/c1-39(2,3)19-11-23-21-15-28-22(16-27(21)55-29-17-53-37-33(31(29)25(13-19)35(23)55)41(45,46)7-9-43(37,49)50)24-12-20(40(4,5)6)14-26-32-30(56(28)36(24)26)18-54-38-34(32)42(47,48)8-10-44(38,51)52/h11-18H,7-10H2,1-6H3.
What are the key properties of 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene?
18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene has a molecular weight of 770.77 g/mol, XLogP of 13.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,8,24,27-tetrazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2,4(21),6,8,14,16,18,20(40),22,25,27,33,35,37-pentadecaene is sourced from PubChem (CID 169156497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).