12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C48H30N4 — CID 163768315

About 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163768315) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 163768315
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc3C4)n2)cc1
• InChI: InChI=1S/C48H30N4/c1-3-14-32(15-4-1)46-49-47(33-16-5-2-6-17-33)51-48(50-46)40-21-11-18-34-28-35-29-36(24-25-39(35)43(34)40)52-41-26-22-30-12-7-9-19-37(30)44(41)45-38-20-10-8-13-31(38)23-27-42(45)52/h1-27,29H,28H2
• InChIKey: MEGNFUKNFXEELB-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163768315) is 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc3C4)n2)cc1.

What is the InChIKey of 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is MEGNFUKNFXEELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-3-14-32(15-4-1)46-49-47(33-16-5-2-6-17-33)51-48(50-46)40-21-11-18-34-28-35-29-36(24-25-39(35)43(34)40)52-41-26-22-30-12-7-9-19-37(30)44(41)45-38-20-10-8-13-31(38)23-27-42(45)52/h1-27,29H,28H2.

What are the key properties of 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 662.80 g/mol, XLogP of 11.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163768315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).