33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione

C54H43N5O2 — CID 171402759

About 33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione

33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione (PubChem CID 171402759) has the molecular formula C54H43N5O2 and a molecular weight of 793.97 g/mol. Its IUPAC name is 33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione.

Molecular Properties

• Compound Name: 33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione
• PubChem CID: 171402759
• Molecular Formula: C54H43N5O2
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.34
• IUPAC Name: 33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione
• SMILES: O=c1c2c3c(c(=O)n(-c4ccccc4)c4cccc(c34)n1-c1ccccc1)c1c3c4c(ncc3n3c5cnc6c(c5c2c13)C1CC2CC(CC6C2)C1)C1CC2CC(C1)CC4C2
• InChI: InChI=1S/C54H43N5O2/c60-53-48-45-42-36(57(53)34-8-3-1-4-9-34)12-7-13-37(42)58(35-10-5-2-6-11-35)54(61)49(45)47-44-39(25-56-51-33-22-28-15-29(23-33)19-31(18-28)41(44)51)59-38-24-55-50-32-20-26-14-27(21-32)17-30(16-26)40(50)43(38)46(48)52(47)59/h1-13,24-33H,14-23H2
• InChIKey: HWOBTTBODLWQRA-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 74.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione?

The IUPAC name of 33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione (CID 171402759) is 33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione.

What is the SMILES notation for 33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione?

The canonical SMILES for 33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione is O=c1c2c3c(c(=O)n(-c4ccccc4)c4cccc(c34)n1-c1ccccc1)c1c3c4c(ncc3n3c5cnc6c(c5c2c13)C1CC2CC(CC6C2)C1)C1CC2CC(C1)CC4C2.

What is the InChIKey of 33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione?

The InChIKey is HWOBTTBODLWQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43N5O2/c60-53-48-45-42-36(57(53)34-8-3-1-4-9-34)12-7-13-37(42)58(35-10-5-2-6-11-35)54(61)49(45)47-44-39(25-56-51-33-22-28-15-29(23-33)19-31(18-28)41(44)51)59-38-24-55-50-32-20-26-14-27(21-32)17-30(16-26)40(50)43(38)46(48)52(47)59/h1-13,24-33H,14-23H2.

What are the key properties of 33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione?

33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione has a molecular weight of 793.97 g/mol, XLogP of 11.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione is sourced from PubChem (CID 171402759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).