18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene

C34H21NO — CID 144868745

About 18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene

18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene (PubChem CID 144868745) has the molecular formula C34H21NO and a molecular weight of 459.55 g/mol. Its IUPAC name is 18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene
• PubChem CID: 144868745
• Molecular Formula: C34H21NO
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.16
• IUPAC Name: 18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-n3c4cccc5ccc6c7occc7cc3c6c54)c2)cc1
• InChI: InChI=1S/C34H21NO/c1-3-8-22(9-4-1)26-18-27(23-10-5-2-6-11-23)20-28(19-26)35-30-13-7-12-24-14-15-29-33(32(24)30)31(35)21-25-16-17-36-34(25)29/h1-21H
• InChIKey: AKRUZCZJYOTXKB-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene?

The IUPAC name of 18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene (CID 144868745) is 18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene.

What is the SMILES notation for 18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene?

The canonical SMILES for 18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4cccc5ccc6c7occc7cc3c6c54)c2)cc1.

What is the InChIKey of 18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene?

The InChIKey is AKRUZCZJYOTXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21NO/c1-3-8-22(9-4-1)26-18-27(23-10-5-2-6-11-23)20-28(19-26)35-30-13-7-12-24-14-15-29-33(32(24)30)31(35)21-25-16-17-36-34(25)29/h1-21H.

What are the key properties of 18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene?

18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene has a molecular weight of 459.55 g/mol, XLogP of 9.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(3,5-diphenylphenyl)-6-oxa-18-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,4,7,9,11(16),12,14-octaene is sourced from PubChem (CID 144868745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).