18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene

C39H26N4O+2 — CID 159296851

About 18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene

18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene (PubChem CID 159296851) has the molecular formula C39H26N4O+2 and a molecular weight of 566.66 g/mol. Its IUPAC name is 18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene.

Molecular Properties

• Compound Name: 18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene
• PubChem CID: 159296851
• Molecular Formula: C39H26N4O+2
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.21
• IUPAC Name: 18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene
• SMILES: c1ccc(-c2ccc(-c3cn4[n+](c3)C35c6c(cccc6N(c6ccccc6)c6cccc[n+]63)Oc3cccc-4c35)cc2)cc1
• InChI: InChI=1S/C39H26N4O/c1-3-11-27(12-4-1)28-20-22-29(23-21-28)30-25-41-32-15-9-17-34-37(32)39(42(41)26-30)38-33(16-10-18-35(38)44-34)43(31-13-5-2-6-14-31)36-19-7-8-24-40(36)39/h1-26H/q+2
• InChIKey: JKLQACDKOHIBTR-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 25.16 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene?

The IUPAC name of 18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene (CID 159296851) is 18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene.

What is the SMILES notation for 18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene?

The canonical SMILES for 18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene is c1ccc(-c2ccc(-c3cn4[n+](c3)C35c6c(cccc6N(c6ccccc6)c6cccc[n+]63)Oc3cccc-4c35)cc2)cc1.

What is the InChIKey of 18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene?

The InChIKey is JKLQACDKOHIBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N4O/c1-3-11-27(12-4-1)28-20-22-29(23-21-28)30-25-41-32-15-9-17-34-37(32)39(42(41)26-30)38-33(16-10-18-35(38)44-34)43(31-13-5-2-6-14-31)36-19-7-8-24-40(36)39/h1-26H/q+2.

What are the key properties of 18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene?

18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene has a molecular weight of 566.66 g/mol, XLogP of 7.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-phenyl-4-(4-phenylphenyl)-12-oxa-6,18-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13,15,17(25),19,21,23-undecaene is sourced from PubChem (CID 159296851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).