3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene

C36H21N5 — CID 160819545

About 3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene

3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene (PubChem CID 160819545) has the molecular formula C36H21N5 and a molecular weight of 523.60 g/mol. Its IUPAC name is 3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene.

Molecular Properties

• Compound Name: 3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
• PubChem CID: 160819545
• Molecular Formula: C36H21N5
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.18
• IUPAC Name: 3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
• SMILES: c1ccc(-n2c3c4c(ccc3c3ccc5c(c6ccncc6n6c7ncccc7nc56)c32)-c2ccccc2C4)cc1
• InChI: InChI=1S/C36H21N5/c1-2-8-22(9-3-1)40-33-25(13-12-24-23-10-5-4-7-21(23)19-29(24)33)26-14-15-28-32(34(26)40)27-16-18-37-20-31(27)41-35(28)39-30-11-6-17-38-36(30)41/h1-18,20H,19H2
• InChIKey: IJLCXTWNWNMLSE-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 3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The IUPAC name of 3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene (CID 160819545) is 3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene.

What is the SMILES notation for 3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The canonical SMILES for 3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene is c1ccc(-n2c3c4c(ccc3c3ccc5c(c6ccncc6n6c7ncccc7nc56)c32)-c2ccccc2C4)cc1.

What is the InChIKey of 3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene?

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

What are the key properties of 3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene?

3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(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 3-phenyl-3,22,27,29,32-pentazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene is sourced from PubChem (CID 160819545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).