5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene

C39H25N5 — CID 140703796

About 5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene

5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene (PubChem CID 140703796) has the molecular formula C39H25N5 and a molecular weight of 563.66 g/mol. Its IUPAC name is 5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene.

Molecular Properties

• Compound Name: 5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
• PubChem CID: 140703796
• Molecular Formula: C39H25N5
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.21
• IUPAC Name: 5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
• SMILES: c1ccc(C2(c3ccccc3)c3cc(-c4cccc5ccccc45)ccc3-n3c(-c4ncncn4)nc4cccc2c43)cc1
• InChI: InChI=1S/C39H25N5/c1-3-13-28(14-4-1)39(29-15-5-2-6-16-29)32-19-10-20-34-36(32)44(38(43-34)37-41-24-40-25-42-37)35-22-21-27(23-33(35)39)31-18-9-12-26-11-7-8-17-30(26)31/h1-25H
• InChIKey: BHJNGYUJPTXCKJ-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?

The IUPAC name of 5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene (CID 140703796) is 5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene.

What is the SMILES notation for 5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?

The canonical SMILES for 5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene is c1ccc(C2(c3ccccc3)c3cc(-c4cccc5ccccc45)ccc3-n3c(-c4ncncn4)nc4cccc2c43)cc1.

What is the InChIKey of 5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?

The InChIKey is BHJNGYUJPTXCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N5/c1-3-13-28(14-4-1)39(29-15-5-2-6-16-29)32-19-10-20-34-36(32)44(38(43-34)37-41-24-40-25-42-37)35-22-21-27(23-33(35)39)31-18-9-12-26-11-7-8-17-30(26)31/h1-25H.

What are the key properties of 5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?

5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene has a molecular weight of 563.66 g/mol, XLogP of 8.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-naphthalen-1-yl-8,8-diphenyl-15-(1,3,5-triazin-2-yl)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene is sourced from PubChem (CID 140703796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).