10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C52H35N5 — CID 66804869

About 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 66804869) has the molecular formula C52H35N5 and a molecular weight of 729.89 g/mol. Its IUPAC name is 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• PubChem CID: 66804869
• Molecular Formula: C52H35N5
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.29
• IUPAC Name: 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)C(c3ccccc3)(c3ccccc3)c3ccccc3N5c3ccccc3)n2)cc1
• InChI: InChI=1S/C52H35N5/c1-6-20-36(21-7-1)49-53-50(37-22-8-2-9-23-37)55-51(54-49)57-45-32-18-16-30-41(45)42-34-48-44(35-47(42)57)52(38-24-10-3-11-25-38,39-26-12-4-13-27-39)43-31-17-19-33-46(43)56(48)40-28-14-5-15-29-40/h1-35H
• InChIKey: SJTFGSJGLUWSSL-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.89
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The IUPAC name of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 66804869) is 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

What is the SMILES notation for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The canonical SMILES for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)C(c3ccccc3)(c3ccccc3)c3ccccc3N5c3ccccc3)n2)cc1.

What is the InChIKey of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The InChIKey is SJTFGSJGLUWSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N5/c1-6-20-36(21-7-1)49-53-50(37-22-8-2-9-23-37)55-51(54-49)57-45-32-18-16-30-41(45)42-34-48-44(35-47(42)57)52(38-24-10-3-11-25-38,39-26-12-4-13-27-39)43-31-17-19-33-46(43)56(48)40-28-14-5-15-29-40/h1-35H.

What are the key properties of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 729.89 g/mol, XLogP of 12.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14,21-triphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 66804869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).