36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile

C70H65N3 — CID 171410842

About 36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile

36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile (PubChem CID 171410842) has the molecular formula C70H65N3 and a molecular weight of 948.31 g/mol. Its IUPAC name is 36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile.

Molecular Properties

• Compound Name: 36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile
• PubChem CID: 171410842
• Molecular Formula: C70H65N3
• Molecular Weight: 948.31 g/mol
• Exact Mass: 947.52
• IUPAC Name: 36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile
• SMILES: CC(C)(C)c1cc2c3c(c1)C(C)(C)C(C)(C)C1c4c5c6c(c(C#N)cc5n5c4c(c4c7c(c(C#N)cc45)C4CC5CC(C4)CC7C5)=C(C31)C(C)(C)C2(C)C)-c1ccccc1C61c2ccccc2-c2ccccc21
• InChI: InChI=1S/C70H65N3/c1-65(2,3)41-31-48-55-49(32-41)67(6,7)69(10,11)62-58(55)61(68(8,9)66(48,4)5)59-56-50(29-39(33-71)52-37-25-35-24-36(26-37)28-38(27-35)54(52)56)73-51-30-40(34-72)53-44-20-14-17-23-47(44)70(63(53)57(51)60(62)64(59)73)45-21-15-12-18-42(45)43-19-13-16-22-46(43)70/h12-23,29-32,35-38,58,62H,24-28H2,1-11H3
• InChIKey: SDXZMDCJWXDEKA-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 51.99 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.31
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile?

The IUPAC name of 36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile (CID 171410842) is 36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile.

What is the SMILES notation for 36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile?

The canonical SMILES for 36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile is CC(C)(C)c1cc2c3c(c1)C(C)(C)C(C)(C)C1c4c5c6c(c(C#N)cc5n5c4c(c4c7c(c(C#N)cc45)C4CC5CC(C4)CC7C5)=C(C31)C(C)(C)C2(C)C)-c1ccccc1C61c2ccccc2-c2ccccc21.

What is the InChIKey of 36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile?

The InChIKey is SDXZMDCJWXDEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H65N3/c1-65(2,3)41-31-48-55-49(32-41)67(6,7)69(10,11)62-58(55)61(68(8,9)66(48,4)5)59-56-50(29-39(33-71)52-37-25-35-24-36(26-37)28-38(27-35)54(52)56)73-51-30-40(34-72)53-44-20-14-17-23-47(44)70(63(53)57(51)60(62)64(59)73)45-21-15-12-18-42(45)43-19-13-16-22-46(43)70/h12-23,29-32,35-38,58,62H,24-28H2,1-11H3.

What are the key properties of 36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile?

36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile has a molecular weight of 948.31 g/mol, XLogP of 16.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile is sourced from PubChem (CID 171410842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).