9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene

C31H26N2O2+2 — CID 23392788

About 9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene

9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene (PubChem CID 23392788) has the molecular formula C31H26N2O2+2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene.

Molecular Properties

• Compound Name: 9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene
• PubChem CID: 23392788
• Molecular Formula: C31H26N2O2+2
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.20
• IUPAC Name: 9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene
• SMILES: c1ccc(C2=[N+]3CCCC[N+]4=C(c5ccccc5)c5ccccc5OC34Oc3ccccc32)cc1
• InChI: InChI=1S/C31H26N2O2/c1-3-13-23(14-4-1)29-25-17-7-9-19-27(25)34-31-32(29)21-11-12-22-33(31)30(24-15-5-2-6-16-24)26-18-8-10-20-28(26)35-31/h1-10,13-20H,11-12,21-22H2/q+2
• InChIKey: QFXRUXUPVLSIKV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 24.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.28
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 9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene?

The IUPAC name of 9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene (CID 23392788) is 9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene.

What is the SMILES notation for 9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene?

The canonical SMILES for 9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene is c1ccc(C2=[N+]3CCCC[N+]4=C(c5ccccc5)c5ccccc5OC34Oc3ccccc32)cc1.

What is the InChIKey of 9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene?

The InChIKey is QFXRUXUPVLSIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O2/c1-3-13-23(14-4-1)29-25-17-7-9-19-27(25)34-31-32(29)21-11-12-22-33(31)30(24-15-5-2-6-16-24)26-18-8-10-20-28(26)35-31/h1-10,13-20H,11-12,21-22H2/q+2.

What are the key properties of 9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene?

9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene has a molecular weight of 458.56 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,16-diphenyl-2,23-dioxa-10,15-diazoniapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3,5,7,9,15,17,19,21-octaene is sourced from PubChem (CID 23392788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).