2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene

C33H20N2 — CID 159976359

About 2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene

2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene (PubChem CID 159976359) has the molecular formula C33H20N2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene
• PubChem CID: 159976359
• Molecular Formula: C33H20N2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.16
• IUPAC Name: 2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene
• SMILES: c1ccc2c(c1)Cc1cc3c4ccc5c(c4c4nc6ccccc6n4c3cc1-2)Cc1ccccc1-5
• InChI: InChI=1S/C33H20N2/c1-4-10-23-19(7-1)15-21-17-27-25-14-13-24-22-9-3-2-8-20(22)16-28(24)32(25)33-34-29-11-5-6-12-30(29)35(33)31(27)18-26(21)23/h1-14,17-18H,15-16H2
• InChIKey: HQNFIBBQESREAW-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene?

The IUPAC name of 2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene (CID 159976359) is 2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene.

What is the SMILES notation for 2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene?

The canonical SMILES for 2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene is c1ccc2c(c1)Cc1cc3c4ccc5c(c4c4nc6ccccc6n4c3cc1-2)Cc1ccccc1-5.

What is the InChIKey of 2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene?

The InChIKey is HQNFIBBQESREAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2/c1-4-10-23-19(7-1)15-21-17-27-25-14-13-24-22-9-3-2-8-20(22)16-28(24)32(25)33-34-29-11-5-6-12-30(29)35(33)31(27)18-26(21)23/h1-14,17-18H,15-16H2.

What are the key properties of 2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene?

2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene has a molecular weight of 444.54 g/mol, XLogP of 7.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene is sourced from PubChem (CID 159976359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).