22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene

C31H18N4 — CID 158205601

About 22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene

22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene (PubChem CID 158205601) has the molecular formula C31H18N4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene.

Molecular Properties

• Compound Name: 22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene
• PubChem CID: 158205601
• Molecular Formula: C31H18N4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.15
• IUPAC Name: 22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene
• SMILES: c1ccc2c(c1)Cc1cc3c(cc1-2)-c1c(ccc2c1c1ncccc1n1c4ccncc4nc21)C3
• InChI: InChI=1S/C31H18N4/c1-2-5-21-17(4-1)12-19-14-20-13-18-7-8-22-29(28(18)24(20)15-23(19)21)30-27(6-3-10-33-30)35-26-9-11-32-16-25(26)34-31(22)35/h1-11,14-16H,12-13H2
• InChIKey: UCSIPIHZHIDMFS-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The IUPAC name of 22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene (CID 158205601) is 22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene.

What is the SMILES notation for 22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The canonical SMILES for 22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)-c1c(ccc2c1c1ncccc1n1c4ccncc4nc21)C3.

What is the InChIKey of 22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The InChIKey is UCSIPIHZHIDMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4/c1-2-5-21-17(4-1)12-19-14-20-13-18-7-8-22-29(28(18)24(20)15-23(19)21)30-27(6-3-10-33-30)35-26-9-11-32-16-25(26)34-31(22)35/h1-11,14-16H,12-13H2.

What are the key properties of 22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene?

22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene has a molecular weight of 446.51 g/mol, XLogP of 6.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene is sourced from PubChem (CID 158205601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).