6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene

C48H28N4 — CID 162500970

About 6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene

6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene (PubChem CID 162500970) has the molecular formula C48H28N4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene.

Molecular Properties

• Compound Name: 6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
• PubChem CID: 162500970
• Molecular Formula: C48H28N4
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.23
• IUPAC Name: 6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c5cccc6c5n(c4cc32)c2cccc3c4cc5c7ccccc7n(-c7ccccc7)c5cc4n6c32)cc1
• InChI: InChI=1S/C48H28N4/c1-3-13-29(14-4-1)49-39-21-9-7-17-31(39)35-25-37-33-19-11-24-42-47(33)51(45(37)27-43(35)49)41-23-12-20-34-38-26-36-32-18-8-10-22-40(32)50(30-15-5-2-6-16-30)44(36)28-46(38)52(42)48(34)41/h1-28H
• InChIKey: PDOYPCACHLIVAX-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 18.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene?

The IUPAC name of 6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene (CID 162500970) is 6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene.

What is the SMILES notation for 6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene?

The canonical SMILES for 6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene is c1ccc(-n2c3ccccc3c3cc4c5cccc6c5n(c4cc32)c2cccc3c4cc5c7ccccc7n(-c7ccccc7)c5cc4n6c32)cc1.

What is the InChIKey of 6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene?

The InChIKey is PDOYPCACHLIVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4/c1-3-13-29(14-4-1)49-39-21-9-7-17-31(39)35-25-37-33-19-11-24-42-47(33)51(45(37)27-43(35)49)41-23-12-20-34-38-26-36-32-18-8-10-22-40(32)50(30-15-5-2-6-16-30)44(36)28-46(38)52(42)48(34)41/h1-28H.

What are the key properties of 6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene?

6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene has a molecular weight of 660.78 g/mol, XLogP of 12.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene is sourced from PubChem (CID 162500970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).