13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione

C63H36N6O3 — CID 142384549

About 13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione

13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione (PubChem CID 142384549) has the molecular formula C63H36N6O3 and a molecular weight of 925.02 g/mol. Its IUPAC name is 13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione.

Molecular Properties

• Compound Name: 13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione
• PubChem CID: 142384549
• Molecular Formula: C63H36N6O3
• Molecular Weight: 925.02 g/mol
• Exact Mass: 924.28
• IUPAC Name: 13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione
• SMILES: O=c1c2cc3c(cc2[nH]c2c1c1[nH]c4cc5c6ccccc6n(-c6ccccc6)c5cc4c(=O)c1c1[nH]c4cc5c6ccccc6n(-c6ccccc6)c5cc4c(=O)c21)c1ccccc1n3-c1ccccc1
• InChI: InChI=1S/C63H36N6O3/c70-61-43-31-52-40(37-22-10-13-25-49(37)67(52)34-16-4-1-5-17-34)28-46(43)64-58-55(61)59-57(63(72)44-32-53-41(29-47(44)65-59)38-23-11-14-26-50(38)68(53)35-18-6-2-7-19-35)60-56(58)62(71)45-33-54-42(30-48(45)66-60)39-24-12-15-27-51(39)69(54)36-20-8-3-9-21-36/h1-33H,(H,64,70)(H,65,72)(H,66,71)
• InChIKey: GSIYIKSYQUZRMQ-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 113.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.02
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione?

The IUPAC name of 13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione (CID 142384549) is 13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione.

What is the SMILES notation for 13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione?

The canonical SMILES for 13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione is O=c1c2cc3c(cc2[nH]c2c1c1[nH]c4cc5c6ccccc6n(-c6ccccc6)c5cc4c(=O)c1c1[nH]c4cc5c6ccccc6n(-c6ccccc6)c5cc4c(=O)c21)c1ccccc1n3-c1ccccc1.

What is the InChIKey of 13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione?

The InChIKey is GSIYIKSYQUZRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36N6O3/c70-61-43-31-52-40(37-22-10-13-25-49(37)67(52)34-16-4-1-5-17-34)28-46(43)64-58-55(61)59-57(63(72)44-32-53-41(29-47(44)65-59)38-23-11-14-26-50(38)68(53)35-18-6-2-7-19-35)60-56(58)62(71)45-33-54-42(30-48(45)66-60)39-24-12-15-27-51(39)69(54)36-20-8-3-9-21-36/h1-33H,(H,64,70)(H,65,72)(H,66,71).

What are the key properties of 13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione?

13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione has a molecular weight of 925.02 g/mol, XLogP of 13.96, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13,30,47-triphenyl-3,13,20,30,37,47-hexazatridecacyclo[34.15.0.02,18.04,16.06,14.07,12.019,35.021,33.023,31.024,29.038,50.040,48.041,46]henpentaconta-1,4(16),5,7,9,11,14,18,21(33),22,24,26,28,31,35,38(50),39,41,43,45,48-henicosaene-17,34,51-trione is sourced from PubChem (CID 142384549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).