18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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

C44H27N3 — CID 167285295

About 18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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

18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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 167285295) has the molecular formula C44H27N3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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: 18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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: 167285295
• Molecular Formula: C44H27N3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.22
• IUPAC Name: 18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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-c2nc(-c3ccccc3)nc3ccccc23)cc1
• InChI: InChI=1S/C44H27N3/c1-4-14-28(15-5-1)38-33-22-12-20-30-26-27-37-42(40(30)33)41-34(39(38)29-16-6-2-7-17-29)23-13-25-36(41)47(37)44-32-21-10-11-24-35(32)45-43(46-44)31-18-8-3-9-19-31/h1-27H
• InChIKey: JDAYYDDXHPRKKE-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	10.87
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 18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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 18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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 167285295) is 18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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 18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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 18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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-c2nc(-c3ccccc3)nc3ccccc23)cc1.

What is the InChIKey of 18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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 JDAYYDDXHPRKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3/c1-4-14-28(15-5-1)38-33-22-12-20-30-26-27-37-42(40(30)33)41-34(39(38)29-16-6-2-7-17-29)23-13-25-36(41)47(37)44-32-21-10-11-24-35(32)45-43(46-44)31-18-8-3-9-19-31/h1-27H.

What are the key properties of 18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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?

18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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 597.72 g/mol, XLogP of 10.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,19-diphenyl-6-(2-phenylquinazolin-4-yl)-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 167285295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).