17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene

C48H27N3 — CID 58471808

About 17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene

17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene (PubChem CID 58471808) has the molecular formula C48H27N3 and a molecular weight of 645.77 g/mol. Its IUPAC name is 17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene.

Molecular Properties

• Compound Name: 17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene
• PubChem CID: 58471808
• Molecular Formula: C48H27N3
• Molecular Weight: 645.77 g/mol
• Exact Mass: 645.22
• IUPAC Name: 17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene
• SMILES: c1ccc2cc3c(ccc4[nH]c5c(c6[nH]c7ccc8cc9ccccc9cc8c7c6c6[nH]c7ccc8cc9ccccc9cc8c7c56)c43)cc2c1
• InChI: InChI=1S/C48H27N3/c1-4-10-28-22-34-31(19-25(28)7-1)13-16-37-40(34)43-46(49-37)44-42-36-24-30-12-6-3-9-27(30)21-33(36)15-18-39(42)51-48(44)45-41-35-23-29-11-5-2-8-26(29)20-32(35)14-17-38(41)50-47(43)45/h1-24,49-51H
• InChIKey: JAIMYYZZJLFMJC-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 47.37 Ų
• H-Bond Donors: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.77
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene?

The IUPAC name of 17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene (CID 58471808) is 17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene.

What is the SMILES notation for 17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene?

The canonical SMILES for 17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene is c1ccc2cc3c(ccc4[nH]c5c(c6[nH]c7ccc8cc9ccccc9cc8c7c6c6[nH]c7ccc8cc9ccccc9cc8c7c56)c43)cc2c1.

What is the InChIKey of 17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene?

The InChIKey is JAIMYYZZJLFMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3/c1-4-10-28-22-34-31(19-25(28)7-1)13-16-37-40(34)43-46(49-37)44-42-36-24-30-12-6-3-9-27(30)21-33(36)15-18-39(42)51-48(44)45-41-35-23-29-11-5-2-8-26(29)20-32(35)14-17-38(41)50-47(43)45/h1-24,49-51H.

What are the key properties of 17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene?

17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene has a molecular weight of 645.77 g/mol, XLogP of 13.51, 0 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene is sourced from PubChem (CID 58471808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).