22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene

C31H18N4 — CID 157049714

About 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene

22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene (PubChem CID 157049714) has the molecular formula C31H18N4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene.

Molecular Properties

• Compound Name: 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
• PubChem CID: 157049714
• Molecular Formula: C31H18N4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.15
• IUPAC Name: 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
• SMILES: c1ccc2c(c1)Cc1c-2ccc2c1Cc1cc3c(cc1-2)c1ccncc1n1c2cnccc2nc31
• InChI: InChI=1S/C31H18N4/c1-2-4-19-17(3-1)11-24-20(19)5-6-21-23-14-26-22-7-9-32-15-29(22)35-30-16-33-10-8-28(30)34-31(35)27(26)13-18(23)12-25(21)24/h1-10,13-16H,11-12H2
• InChIKey: KFTJSAJUHKSXBY-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[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The IUPAC name of 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene (CID 157049714) is 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene.

What is the SMILES notation for 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene?

The canonical SMILES for 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene is c1ccc2c(c1)Cc1c-2ccc2c1Cc1cc3c(cc1-2)c1ccncc1n1c2cnccc2nc31.

What is the InChIKey of 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene?

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

What are the key properties of 22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene?

22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(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[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene is sourced from PubChem (CID 157049714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).