22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene

C31H18N4 — CID 157049715

About 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene

22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene (PubChem CID 157049715) has the molecular formula C31H18N4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene.

Molecular Properties

• Compound Name: 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
• PubChem CID: 157049715
• Molecular Formula: C31H18N4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.15
• IUPAC Name: 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
• SMILES: c1ccc2c(c1)Cc1cc3c(cc1-2)-c1cc2c4ccncc4n4c5cnccc5nc4c2cc1C3
• InChI: InChI=1S/C31H18N4/c1-2-4-21-17(3-1)9-18-10-19-11-20-12-27-26(14-25(20)24(19)13-23(18)21)22-5-7-32-15-29(22)35-30-16-33-8-6-28(30)34-31(27)35/h1-8,10,12-16H,9,11H2
• InChIKey: PHDWPGQGCHNREM-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 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The IUPAC name of 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene (CID 157049715) is 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene.

What is the SMILES notation for 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The canonical SMILES for 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)-c1cc2c4ccncc4n4c5cnccc5nc4c2cc1C3.

What is the InChIKey of 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene?

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

What are the key properties of 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene?

22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(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 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene is sourced from PubChem (CID 157049715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).