13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene

C36H21N5 — CID 157278206

About 13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene

13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene (PubChem CID 157278206) has the molecular formula C36H21N5 and a molecular weight of 523.60 g/mol. Its IUPAC name is 13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene.

Molecular Properties

• Compound Name: 13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene
• PubChem CID: 157278206
• Molecular Formula: C36H21N5
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.18
• IUPAC Name: 13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c(cc32)Cc2cc3c(cc2-4)c2cccnc2n2c4cnccc4nc32)cc1
• InChI: InChI=1S/C36H21N5/c1-2-7-23(8-3-1)40-32-11-5-4-9-24(32)29-19-27-22(17-33(29)40)15-21-16-30-28(18-26(21)27)25-10-6-13-38-35(25)41-34-20-37-14-12-31(34)39-36(30)41/h1-14,16-20H,15H2
• InChIKey: HCCHUGBDGUBGCX-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 13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The IUPAC name of 13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene (CID 157278206) is 13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene.

What is the SMILES notation for 13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The canonical SMILES for 13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)Cc2cc3c(cc2-4)c2cccnc2n2c4cnccc4nc32)cc1.

What is the InChIKey of 13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene?

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

What are the key properties of 13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene?

13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(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 13-phenyl-13,22,26,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4,6(14),7,9,11,15,18,21,23(28),24,26,30(35),31,33-hexadecaene is sourced from PubChem (CID 157278206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).