4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane]

C35H29N5 — CID 167270023

About 4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane]

4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane] (PubChem CID 167270023) has the molecular formula C35H29N5 and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane].

Molecular Properties

• Compound Name: 4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane]
• PubChem CID: 167270023
• Molecular Formula: C35H29N5
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.24
• IUPAC Name: 4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cnc4c(c3)-c3cccnc3C43C4CC5CC(C4)CC3C5)n2)cc1
• InChI: InChI=1S/C35H29N5/c1-3-8-23(9-4-1)32-38-33(24-10-5-2-6-11-24)40-34(39-32)25-19-29-28-12-7-13-36-30(28)35(31(29)37-20-25)26-15-21-14-22(17-26)18-27(35)16-21/h1-13,19-22,26-27H,14-18H2
• InChIKey: DYKGUHWFNGDFET-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane]?

The IUPAC name of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane] (CID 167270023) is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane].

What is the SMILES notation for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane]?

The canonical SMILES for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane] is c1ccc(-c2nc(-c3ccccc3)nc(-c3cnc4c(c3)-c3cccnc3C43C4CC5CC(C4)CC3C5)n2)cc1.

What is the InChIKey of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane]?

The InChIKey is DYKGUHWFNGDFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N5/c1-3-8-23(9-4-1)32-38-33(24-10-5-2-6-11-24)40-34(39-32)25-19-29-28-12-7-13-36-30(28)35(31(29)37-20-25)26-15-21-14-22(17-26)18-27(35)16-21/h1-13,19-22,26-27H,14-18H2.

What are the key properties of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane]?

4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane] has a molecular weight of 519.65 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,2'-adamantane] is sourced from PubChem (CID 167270023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).