12-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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

C39H26N4 — CID 166849708

About 12-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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 166849708) has the molecular formula C39H26N4 and a molecular weight of 550.67 g/mol. Its IUPAC name is 12-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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: 166849708
• Molecular Formula: C39H26N4
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.22
• IUPAC Name: 12-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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(C2=NC(c3cccc4ccccc34)N=C(n3c4ccc5ccccc5c4c4c5ccccc5ccc43)N2)cc1
• InChI: InChI=1S/C39H26N4/c1-2-14-28(15-3-1)37-40-38(32-20-10-16-25-11-4-7-17-29(25)32)42-39(41-37)43-33-23-21-26-12-5-8-18-30(26)35(33)36-31-19-9-6-13-27(31)22-24-34(36)43/h1-24,38H,(H,40,41,42)
• InChIKey: CZCOOZNQSQDLSQ-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 41.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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 166849708) is 12-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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(C2=NC(c3cccc4ccccc34)N=C(n3c4ccc5ccccc5c4c4c5ccccc5ccc43)N2)cc1.

What is the InChIKey of 12-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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 CZCOOZNQSQDLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N4/c1-2-14-28(15-3-1)37-40-38(32-20-10-16-25-11-4-7-17-29(25)32)42-39(41-37)43-33-23-21-26-12-5-8-18-30(26)35(33)36-31-19-9-6-13-27(31)22-24-34(36)43/h1-24,38H,(H,40,41,42).

What are the key properties of 12-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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 550.67 g/mol, XLogP of 9.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-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 166849708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).