7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene

C36H21N5 — CID 159843873

About 7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene

7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene (PubChem CID 159843873) has the molecular formula C36H21N5 and a molecular weight of 523.60 g/mol. Its IUPAC name is 7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene.

Molecular Properties

• Compound Name: 7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene
• PubChem CID: 159843873
• Molecular Formula: C36H21N5
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.18
• IUPAC Name: 7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c(cc32)-c2cc3c5ccncc5n5c6ccncc6nc5c3cc2C4)cc1
• InChI: InChI=1S/C36H21N5/c1-2-6-23(7-3-1)40-32-9-5-4-8-24(32)29-15-21-14-22-16-30-28(17-26(22)27(21)18-34(29)40)25-10-12-38-20-35(25)41-33-11-13-37-19-31(33)39-36(30)41/h1-13,15-20H,14H2
• InChIKey: JHYJJIUAVDQYHQ-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 7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The IUPAC name of 7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene (CID 159843873) is 7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene.

What is the SMILES notation for 7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The canonical SMILES for 7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)-c2cc3c5ccncc5n5c6ccncc6nc5c3cc2C4)cc1.

What is the InChIKey of 7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene?

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

What are the key properties of 7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene?

7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(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 7-phenyl-7,22,25,29,32-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),8,10,12,15,18,21,23(28),24,26,30(35),31,33-hexadecaene is sourced from PubChem (CID 159843873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).