5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene

C68H36N4 — CID 171595279

About 5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene

5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene (PubChem CID 171595279) has the molecular formula C68H36N4 and a molecular weight of 909.06 g/mol. Its IUPAC name is 5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene.

Molecular Properties

• Compound Name: 5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene
• PubChem CID: 171595279
• Molecular Formula: C68H36N4
• Molecular Weight: 909.06 g/mol
• Exact Mass: 908.29
• IUPAC Name: 5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene
• SMILES: c1ccc(-c2cc3c(c4ccccc24)c2c4c5cccc6c7ccccc7n(c4cc4c2n3c2cc3c(c7cccc8c9ccccc9n3c87)c3c7c8ccccc8c(-c8ccccc8)cc7n4c32)c65)cc1
• InChI: InChI=1S/C68H36N4/c1-3-17-37(18-4-1)49-33-53-59(43-25-9-7-21-39(43)49)63-61-47-29-15-27-45-41-23-12-14-32-52(41)70(65(45)47)56(61)36-58-67(63)71(53)57-35-55-62(48-30-16-28-46-42-24-11-13-31-51(42)69(55)66(46)48)64-60-44-26-10-8-22-40(44)50(38-19-5-2-6-20-38)34-54(60)72(58)68(57)64/h1-36H
• InChIKey: MYCXHZQWVYBWII-UHFFFAOYSA-N
• XLogP: 18.18
• TPSA: 17.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.06
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene?

The IUPAC name of 5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene (CID 171595279) is 5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene.

What is the SMILES notation for 5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene?

The canonical SMILES for 5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene is c1ccc(-c2cc3c(c4ccccc24)c2c4c5cccc6c7ccccc7n(c4cc4c2n3c2cc3c(c7cccc8c9ccccc9n3c87)c3c7c8ccccc8c(-c8ccccc8)cc7n4c32)c65)cc1.

What is the InChIKey of 5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene?

The InChIKey is MYCXHZQWVYBWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H36N4/c1-3-17-37(18-4-1)49-33-53-59(43-25-9-7-21-39(43)49)63-61-47-29-15-27-45-41-23-12-14-32-52(41)70(65(45)47)56(61)36-58-67(63)71(53)57-35-55-62(48-30-16-28-46-42-24-11-13-31-51(42)69(55)66(46)48)64-60-44-26-10-8-22-40(44)50(38-19-5-2-6-20-38)34-54(60)72(58)68(57)64/h1-36H.

What are the key properties of 5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene?

5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene has a molecular weight of 909.06 g/mol, XLogP of 18.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,33-diphenyl-2,26,30,54-tetrazaheptadecacyclo[28.26.1.12,13.115,19.143,47.03,12.06,11.014,27.020,25.031,40.034,39.041,57.042,55.048,53.026,59.029,60.054,58]hexaconta-1(57),3(12),4,6,8,10,13,15,17,19(59),20,22,24,27,29(60),31(40),32,34,36,38,41,43,45,47(58),48,50,52,55-octacosaene is sourced from PubChem (CID 171595279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).