16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene

C36H21N5 — CID 157391870

About 16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene

16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene (PubChem CID 157391870) has the molecular formula C36H21N5 and a molecular weight of 523.60 g/mol. Its IUPAC name is 16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene.

Molecular Properties

• Compound Name: 16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene
• PubChem CID: 157391870
• Molecular Formula: C36H21N5
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.18
• IUPAC Name: 16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene
• SMILES: c1ccc(-n2c3cc4c(cc3c3c5c6cccnc6n6c7cnccc7nc6c5ccc32)Cc2ccccc2-4)cc1
• InChI: InChI=1S/C36H21N5/c1-2-8-23(9-3-1)40-30-13-12-26-33(25-11-6-15-38-35(25)41-32-20-37-16-14-29(32)39-36(26)41)34(30)28-18-22-17-21-7-4-5-10-24(21)27(22)19-31(28)40/h1-16,18-20H,17H2
• InChIKey: TUCNIPAUPAXZDT-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The IUPAC name of 16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene (CID 157391870) is 16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene.

What is the SMILES notation for 16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The canonical SMILES for 16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene is c1ccc(-n2c3cc4c(cc3c3c5c6cccnc6n6c7cnccc7nc6c5ccc32)Cc2ccccc2-4)cc1.

What is the InChIKey of 16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The InChIKey is TUCNIPAUPAXZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N5/c1-2-8-23(9-3-1)40-30-13-12-26-33(25-11-6-15-38-35(25)41-32-20-37-16-14-29(32)39-36(26)41)34(30)28-18-22-17-21-7-4-5-10-24(21)27(22)19-31(28)40/h1-16,18-20H,17H2.

What are the key properties of 16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene?

16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene has a molecular weight of 523.60 g/mol, XLogP of 8.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-phenyl-16,22,26,29,31-pentazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,7,9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene is sourced from PubChem (CID 157391870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).