36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene

C59H47N5 — CID 164528180

About 36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene

36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene (PubChem CID 164528180) has the molecular formula C59H47N5 and a molecular weight of 826.06 g/mol. Its IUPAC name is 36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene.

Molecular Properties

• Compound Name: 36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene
• PubChem CID: 164528180
• Molecular Formula: C59H47N5
• Molecular Weight: 826.06 g/mol
• Exact Mass: 825.38
• IUPAC Name: 36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cc3c5c6c(ncc5n5c7cnc8c(c7c(c2n4-c2ccccc2)c35)C2CC3CC4CC8CC43C2)C2CC3CC(C2)CC6C3)cc1
• InChI: InChI=1S/C59H47N5/c1-3-9-38(10-4-1)62-45-14-8-7-13-40(45)41-24-47-42(25-46(41)62)43-23-44-52-48(28-60-55-33-18-30-15-31(19-33)17-32(16-30)50(52)55)64-49-29-61-56-35-21-37-22-36-20-34(26-59(36,37)27-35)51(56)53(49)54(58(44)64)57(43)63(47)39-11-5-2-6-12-39/h1-14,23-25,28-37H,15-22,26-27H2
• InChIKey: RVHBAFUUHSUSMK-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 40.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.06
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene?

The IUPAC name of 36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene (CID 164528180) is 36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene.

What is the SMILES notation for 36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene?

The canonical SMILES for 36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cc3c5c6c(ncc5n5c7cnc8c(c7c(c2n4-c2ccccc2)c35)C2CC3CC4CC8CC43C2)C2CC3CC(C2)CC6C3)cc1.

What is the InChIKey of 36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene?

The InChIKey is RVHBAFUUHSUSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47N5/c1-3-9-38(10-4-1)62-45-14-8-7-13-40(45)41-24-47-42(25-46(41)62)43-23-44-52-48(28-60-55-33-18-30-15-31(19-33)17-32(16-30)50(52)55)64-49-29-61-56-35-21-37-22-36-20-34(26-59(36,37)27-35)51(56)53(49)54(58(44)64)57(43)63(47)39-11-5-2-6-12-39/h1-14,23-25,28-37H,15-22,26-27H2.

What are the key properties of 36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene?

36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene has a molecular weight of 826.06 g/mol, XLogP of 14.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene is sourced from PubChem (CID 164528180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).