6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene

C52H33N3 — CID 167285403

About 6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene

6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene (PubChem CID 167285403) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene.

Molecular Properties

• Compound Name: 6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene
• PubChem CID: 167285403
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene
• SMILES: c1ccc(C2=C(c3ccccc3)c3cccc4c3c3c5c2cccc5ccc3n4-c2cncc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C52H33N3/c1-5-15-34(16-6-1)39-29-40(35-17-7-2-8-18-35)31-41(30-39)44-32-53-33-47(54-44)55-45-26-14-25-43-49(37-21-11-4-12-22-37)48(36-19-9-3-10-20-36)42-24-13-23-38-27-28-46(55)52(50(38)42)51(43)45/h1-33H
• InChIKey: VTAZWAMKLPNVBK-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene?

The IUPAC name of 6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene (CID 167285403) is 6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene.

What is the SMILES notation for 6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene?

The canonical SMILES for 6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene is c1ccc(C2=C(c3ccccc3)c3cccc4c3c3c5c2cccc5ccc3n4-c2cncc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)n2)cc1.

What is the InChIKey of 6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene?

The InChIKey is VTAZWAMKLPNVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-5-15-34(16-6-1)39-29-40(35-17-7-2-8-18-35)31-41(30-39)44-32-53-33-47(54-44)55-45-26-14-25-43-49(37-21-11-4-12-22-37)48(36-19-9-3-10-20-36)42-24-13-23-38-27-28-46(55)52(50(38)42)51(43)45/h1-33H.

What are the key properties of 6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene?

6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene has a molecular weight of 699.86 g/mol, XLogP of 13.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(3,5-diphenylphenyl)pyrazin-2-yl]-18,19-diphenyl-6-azapentacyclo[12.3.2.05,17.07,16.010,15]nonadeca-1(17),2,4,7(16),8,10(15),11,13,18-nonaene is sourced from PubChem (CID 167285403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).