9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene

C51H32N4 — CID 164745010

About 9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene

9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene (PubChem CID 164745010) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene.

Molecular Properties

• Compound Name: 9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
• PubChem CID: 164745010
• Molecular Formula: C51H32N4
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.26
• IUPAC Name: 9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
• SMILES: c1ccc(-n2c3ccccc3c3c2nc2n(-c4ccccc4)c4cc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)ccc4n32)cc1
• InChI: InChI=1S/C51H32N4/c1-3-16-37(17-4-1)53-46-25-12-11-24-44(46)49-50(53)52-51-54(38-18-5-2-6-19-38)48-32-36(27-29-47(48)55(49)51)34-15-13-14-33(30-34)35-26-28-43-41-22-8-7-20-39(41)40-21-9-10-23-42(40)45(43)31-35/h1-32H
• InChIKey: VUZXGEIORBYYJB-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 27.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The IUPAC name of 9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene (CID 164745010) is 9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene.

What is the SMILES notation for 9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The canonical SMILES for 9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene is c1ccc(-n2c3ccccc3c3c2nc2n(-c4ccccc4)c4cc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)ccc4n32)cc1.

What is the InChIKey of 9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The InChIKey is VUZXGEIORBYYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-3-16-37(17-4-1)53-46-25-12-11-24-44(46)49-50(53)52-51-54(38-18-5-2-6-19-38)48-32-36(27-29-47(48)55(49)51)34-15-13-14-33(30-34)35-26-28-43-41-22-8-7-20-39(41)40-21-9-10-23-42(40)45(43)31-35/h1-32H.

What are the key properties of 9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene has a molecular weight of 700.85 g/mol, XLogP of 13.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,13-diphenyl-16-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene is sourced from PubChem (CID 164745010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).