23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene

C30H16N4O+2 — CID 158420796

About 23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene

23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene (PubChem CID 158420796) has the molecular formula C30H16N4O+2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene.

Molecular Properties

• Compound Name: 23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene
• PubChem CID: 158420796
• Molecular Formula: C30H16N4O+2
• Molecular Weight: 448.49 g/mol
• Exact Mass: 448.13
• IUPAC Name: 23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene
• SMILES: c1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5cnccc5c5c6ccccc6n1[n+]5c34)O2
• InChI: InChI=1S/C30H16N4O/c1-2-9-23-20(6-1)28-18-13-14-31-16-21(18)17-11-12-25-27-29(17)33(28)34(23)30(27)26-19(7-5-10-24(26)35-25)22-8-3-4-15-32(22)30/h1-16H/q+2
• InChIKey: BCDHGWWRHASDBK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 35.03 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.49
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene?

The IUPAC name of 23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene (CID 158420796) is 23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene.

What is the SMILES notation for 23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene?

The canonical SMILES for 23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene is c1cc2c3c(c1)-c1cccc[n+]1C31c3c(ccc4c5cnccc5c5c6ccccc6n1[n+]5c34)O2.

What is the InChIKey of 23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene?

The InChIKey is BCDHGWWRHASDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N4O/c1-2-9-23-20(6-1)28-18-13-14-31-16-21(18)17-11-12-25-27-29(17)33(28)34(23)30(27)26-19(7-5-10-24(26)35-25)22-8-3-4-15-32(22)30/h1-16H/q+2.

What are the key properties of 23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene?

23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene has a molecular weight of 448.49 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-oxa-5,16-diaza-4,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3,6,8,10,12,14,16,18,20,24,26,28(35),29,31,33-hexadecaene is sourced from PubChem (CID 158420796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).