20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene

C31H16N4O+2 — CID 161172825

About 20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene

20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene (PubChem CID 161172825) has the molecular formula C31H16N4O+2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene.

Molecular Properties

• Compound Name: 20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene
• PubChem CID: 161172825
• Molecular Formula: C31H16N4O+2
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.13
• IUPAC Name: 20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene
• SMILES: c1cc2c3ccc[n+]4c3c3c5c(ccc3n2c1)Oc1ccc2c3c1C54[n+]1cccc(c4cccn42)c31
• InChI: InChI=1S/C31H16N4O/c1-5-17-19-7-3-13-32(19)21-9-11-23-27-25(21)29(17)34(15-1)31(27)28-24(36-23)12-10-22-26(28)30-18(6-2-16-35(30)31)20-8-4-14-33(20)22/h1-16H/q+2
• InChIKey: PPTFOBKLDPORPM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 25.81 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.50
LogP ≤ 5	5.41
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 20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene?

The IUPAC name of 20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene (CID 161172825) is 20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene.

What is the SMILES notation for 20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene?

The canonical SMILES for 20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene is c1cc2c3ccc[n+]4c3c3c5c(ccc3n2c1)Oc1ccc2c3c1C54[n+]1cccc(c4cccn42)c31.

What is the InChIKey of 20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene?

The InChIKey is PPTFOBKLDPORPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N4O/c1-5-17-19-7-3-13-32(19)21-9-11-23-27-25(21)29(17)34(15-1)31(27)28-24(36-23)12-10-22-26(28)30-18(6-2-16-35(30)31)20-8-4-14-33(20)22/h1-16H/q+2.

What are the key properties of 20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene?

20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene has a molecular weight of 460.50 g/mol, XLogP of 5.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene is sourced from PubChem (CID 161172825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).