2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene

C27H18N2O2+2 — CID 22968631

About 2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene

2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene (PubChem CID 22968631) has the molecular formula C27H18N2O2+2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene.

Molecular Properties

• Compound Name: 2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene
• PubChem CID: 22968631
• Molecular Formula: C27H18N2O2+2
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.14
• IUPAC Name: 2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene
• SMILES: C1=[N+](c2ccccc2)C23Oc4cc(ccc41)-c1ccc(c(c1)O2)C=[N+]3c1ccccc1
• InChI: InChI=1S/C27H18N2O2/c1-3-7-23(8-4-1)28-17-21-13-11-19-15-25(21)30-27(28)29(24-9-5-2-6-10-24)18-22-14-12-20(19)16-26(22)31-27/h1-18H/q+2
• InChIKey: WFGXLSQJCNVAEE-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 24.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene?

The IUPAC name of 2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene (CID 22968631) is 2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene.

What is the SMILES notation for 2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene?

The canonical SMILES for 2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene is C1=[N+](c2ccccc2)C23Oc4cc(ccc41)-c1ccc(c(c1)O2)C=[N+]3c1ccccc1.

What is the InChIKey of 2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene?

The InChIKey is WFGXLSQJCNVAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O2/c1-3-7-23(8-4-1)28-17-21-13-11-19-15-25(21)30-27(28)29(24-9-5-2-6-10-24)18-22-14-12-20(19)16-26(22)31-27/h1-18H/q+2.

What are the key properties of 2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene?

2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene has a molecular weight of 402.45 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene is sourced from PubChem (CID 22968631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).