18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile

C48H34F8N4 — CID 169156467

IUPAC18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile
SMILESCC(C)(C)c1cc2c3cc4c(cc3n3c5cc(C#N)c6c(c5c(c1)c23)C(F)(F)CCC6(F)F)c1cc(C(C)(C)C)cc2c3c5c(c(C#N)cc3n4c12)C(F)(F)CCC5(F)F
InChIInChI=1S/C48H34F8N4/c1-43(2,3)23-13-27-25-17-32-26(18-31(25)59-33-11-21(19-57)37-39(35(33)29(15-23)41(27)59)47(53,54)9-7-45(37,49)50)28-14-24(44(4,5)6)16-30-36-34(60(32)42(28)30)12-22(20-58)38-40(36)48(55,56)10-8-46(38,51)52/h11-18H,7-10H2,1-6H3
InChIKeyMWMAYTOVOCBQNS-UHFFFAOYSA-N
MW818.81 g/mol
LogP14.28
Rot. Bonds

About 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile

18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile (PubChem CID 169156467) has the molecular formula C48H34F8N4 and a molecular weight of 818.81 g/mol. Its IUPAC name is 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile.

Molecular Properties

Compound Name18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile
PubChem CID169156467
Molecular FormulaC48H34F8N4
Molecular Weight818.81 g/mol
Exact Mass818.27
IUPAC Name18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile
SMILESCC(C)(C)c1cc2c3cc4c(cc3n3c5cc(C#N)c6c(c5c(c1)c23)C(F)(F)CCC6(F)F)c1cc(C(C)(C)C)cc2c3c5c(c(C#N)cc3n4c12)C(F)(F)CCC5(F)F
InChIInChI=1S/C48H34F8N4/c1-43(2,3)23-13-27-25-17-32-26(18-31(25)59-33-11-21(19-57)37-39(35(33)29(15-23)41(27)59)47(53,54)9-7-45(37,49)50)28-14-24(44(4,5)6)16-30-36-34(60(32)42(28)30)12-22(20-58)38-40(36)48(55,56)10-8-46(38,51)52/h11-18H,7-10H2,1-6H3
InChIKeyMWMAYTOVOCBQNS-UHFFFAOYSA-N
XLogP14.28
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.81
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile 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-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile?
The IUPAC name of 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile (CID 169156467) is 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile.
What is the SMILES notation for 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile?
The canonical SMILES for 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile is CC(C)(C)c1cc2c3cc4c(cc3n3c5cc(C#N)c6c(c5c(c1)c23)C(F)(F)CCC6(F)F)c1cc(C(C)(C)C)cc2c3c5c(c(C#N)cc3n4c12)C(F)(F)CCC5(F)F.
What is the InChIKey of 18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile?
The InChIKey is MWMAYTOVOCBQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34F8N4/c1-43(2,3)23-13-27-25-17-32-26(18-31(25)59-33-11-21(19-57)37-39(35(33)29(15-23)41(27)59)47(53,54)9-7-45(37,49)50)28-14-24(44(4,5)6)16-30-36-34(60(32)42(28)30)12-22(20-58)38-40(36)48(55,56)10-8-46(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-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile?
18,37-ditert-butyl-10,10,13,13,29,29,32,32-octafluoro-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile has a molecular weight of 818.81 g/mol, XLogP of 14.28, 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-5,24-diazaundecacyclo[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(15),7,9(14),16,18,20(40),22,25(34),26,28(33),35,37-pentadecaene-8,27-dicarbonitrile is sourced from PubChem (CID 169156467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).