18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene

C94H58N6O — CID 155082714

About 18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene

18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene (PubChem CID 155082714) has the molecular formula C94H58N6O and a molecular weight of 1287.54 g/mol. Its IUPAC name is 18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene.

Molecular Properties

• Compound Name: 18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene
• PubChem CID: 155082714
• Molecular Formula: C94H58N6O
• Molecular Weight: 1287.54 g/mol
• Exact Mass: 1286.47
• IUPAC Name: 18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene
• SMILES: CC(C)(C)c1cc2c3cc4c(cc3n3c5cc6c7ccccc7n(-c7cccc(-c8ccc9c%10ccc%11c(c%12cc%13oc%14ccccc%14c%13c%13c%14c%15c(ccc%14n%11c%12%13)c%11ccccc%11n%15-c%11ccccc%11)c%10n(-c%10ccccc%10)c9c8)c7)c6cc5c(c1)c23)c1ccccc1n4-c1ccccc1
• InChI: InChI=1S/C94H58N6O/c1-94(2,3)55-46-71-69-50-80-67(61-31-14-17-34-74(61)95(80)56-23-7-4-8-24-56)48-82(69)100-83-49-68-62-32-15-18-35-75(62)96(81(68)51-70(83)72(47-55)90(71)100)59-29-21-22-53(44-59)54-38-39-63-65-40-42-77-86(91(65)98(79(63)45-54)58-27-11-6-12-28-58)73-52-85-87(66-33-16-20-37-84(66)101-85)89-88-78(99(77)93(73)89)43-41-64-60-30-13-19-36-76(60)97(92(64)88)57-25-9-5-10-26-57/h4-52H,1-3H3
• InChIKey: JGMDFXZQAYTWAZ-UHFFFAOYSA-N
• XLogP: 25.24
• TPSA: 41.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.54
LogP ≤ 5	25.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene?

The IUPAC name of 18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene (CID 155082714) is 18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene.

What is the SMILES notation for 18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene?

The canonical SMILES for 18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene is CC(C)(C)c1cc2c3cc4c(cc3n3c5cc6c7ccccc7n(-c7cccc(-c8ccc9c%10ccc%11c(c%12cc%13oc%14ccccc%14c%13c%13c%14c%15c(ccc%14n%11c%12%13)c%11ccccc%11n%15-c%11ccccc%11)c%10n(-c%10ccccc%10)c9c8)c7)c6cc5c(c1)c23)c1ccccc1n4-c1ccccc1.

What is the InChIKey of 18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene?

The InChIKey is JGMDFXZQAYTWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H58N6O/c1-94(2,3)55-46-71-69-50-80-67(61-31-14-17-34-74(61)95(80)56-23-7-4-8-24-56)48-82(69)100-83-49-68-62-32-15-18-35-75(62)96(81(68)51-70(83)72(47-55)90(71)100)59-29-21-22-53(44-59)54-38-39-63-65-40-42-77-86(91(65)98(79(63)45-54)58-27-11-6-12-28-58)73-52-85-87(66-33-16-20-37-84(66)101-85)89-88-78(99(77)93(73)89)43-41-64-60-30-13-19-36-76(60)97(92(64)88)57-25-9-5-10-26-57/h4-52H,1-3H3.

What are the key properties of 18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene?

18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene has a molecular weight of 1287.54 g/mol, XLogP of 25.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3-(17-tert-butyl-23-phenyl-1,11,23-triazanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2(14),3,5,7,9,12,15,17,19(33),20(32),21,24,26,28,30-pentadecaen-11-yl)phenyl]-15,37-diphenyl-9-oxa-15,26,37-triazaundecacyclo[24.13.1.02,10.03,8.012,40.013,25.014,22.016,21.027,39.030,38.031,36]tetraconta-1(40),2(10),3,5,7,11,13(25),14(22),16(21),17,19,23,27(39),28,30(38),31,33,35-octadecaene is sourced from PubChem (CID 155082714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).