20-oxa-11,29-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),6,8,12,14,17,22,24(36),25,27,30(35),31,33-hexadecaene

C31H16N4O+2 — CID 158948486

About 20-oxa-11,29-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),6,8,12,14,17,22,24(36),25,27,30(35),31,33-hexadecaene

20-oxa-11,29-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),6,8,12,14,17,22,24(36),25,27,30(35),31,33-hexadecaene (PubChem CID 158948486) has the molecular formula C31H16N4O+2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 20-oxa-11,29-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),6,8,12,14,17,22,24(36),25,27,30(35),31,33-hexadecaene.

Molecular Properties

• Compound Name: 20-oxa-11,29-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),6,8,12,14,17,22,24(36),25,27,30(35),31,33-hexadecaene
• PubChem CID: 158948486
• Molecular Formula: C31H16N4O+2
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.13
• IUPAC Name: 20-oxa-11,29-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),6,8,12,14,17,22,24(36),25,27,30(35),31,33-hexadecaene
• SMILES: c1cc2c3ccc4c5c3c3c(ccc[n+]3C53c5c(ccc6c5c5c(ccc[n+]53)n3cccc63)O4)n2c1
• InChI: InChI=1S/C31H16N4O/c1-5-19-17-9-11-23-27-25(17)29-21(32(19)13-1)7-3-15-34(29)31(27)28-24(36-23)12-10-18-20-6-2-14-33(20)22-8-4-16-35(31)30(22)26(18)28/h1-16H/q+2
• InChIKey: XBMBMPDSPVWPJN-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-11,29-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),6,8,12,14,17,22,24(36),25,27,30(35),31,33-hexadecaene?

The IUPAC name of 20-oxa-11,29-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),6,8,12,14,17,22,24(36),25,27,30(35),31,33-hexadecaene (CID 158948486) is 20-oxa-11,29-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),6,8,12,14,17,22,24(36),25,27,30(35),31,33-hexadecaene.

What is the SMILES notation for 20-oxa-11,29-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),6,8,12,14,17,22,24(36),25,27,30(35),31,33-hexadecaene?

The canonical SMILES for 20-oxa-11,29-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),6,8,12,14,17,22,24(36),25,27,30(35),31,33-hexadecaene is c1cc2c3ccc4c5c3c3c(ccc[n+]3C53c5c(ccc6c5c5c(ccc[n+]53)n3cccc63)O4)n2c1.

What is the InChIKey of 20-oxa-11,29-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),6,8,12,14,17,22,24(36),25,27,30(35),31,33-hexadecaene?

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

What are the key properties of 20-oxa-11,29-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),6,8,12,14,17,22,24(36),25,27,30(35),31,33-hexadecaene?

20-oxa-11,29-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),6,8,12,14,17,22,24(36),25,27,30(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-11,29-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),6,8,12,14,17,22,24(36),25,27,30(35),31,33-hexadecaene is sourced from PubChem (CID 158948486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).