4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline

C54H40N8 — CID 164811705

About 4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline

4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline (PubChem CID 164811705) has the molecular formula C54H40N8 and a molecular weight of 800.97 g/mol. Its IUPAC name is 4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline.

Molecular Properties

• Compound Name: 4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline
• PubChem CID: 164811705
• Molecular Formula: C54H40N8
• Molecular Weight: 800.97 g/mol
• Exact Mass: 800.34
• IUPAC Name: 4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline
• SMILES: c1ccc2c(-c3cc(-c4ccc5c(c4)C4(c6ccc(-c7ccncn7)cc6-5)C5CC6CC(C5)CC4C6)cc(-c4nc(-c5ccncc5)nc(-c5ccncc5)n4)c3)ccnc2c1
• InChI: InChI=1S/C54H40N8/c1-2-4-50-45(3-1)43(13-20-58-50)39-26-38(27-40(28-39)53-61-51(34-9-15-55-16-10-34)60-52(62-53)35-11-17-56-18-12-35)36-5-7-44-46-29-37(49-14-19-57-31-59-49)6-8-47(46)54(48(44)30-36)41-22-32-21-33(24-41)25-42(54)23-32/h1-20,26-33,41-42H,21-25H2
• InChIKey: NZDSJWANMKDQLZ-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.97
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline?

The IUPAC name of 4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline (CID 164811705) is 4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline.

What is the SMILES notation for 4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline?

The canonical SMILES for 4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline is c1ccc2c(-c3cc(-c4ccc5c(c4)C4(c6ccc(-c7ccncn7)cc6-5)C5CC6CC(C5)CC4C6)cc(-c4nc(-c5ccncc5)nc(-c5ccncc5)n4)c3)ccnc2c1.

What is the InChIKey of 4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline?

The InChIKey is NZDSJWANMKDQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N8/c1-2-4-50-45(3-1)43(13-20-58-50)39-26-38(27-40(28-39)53-61-51(34-9-15-55-16-10-34)60-52(62-53)35-11-17-56-18-12-35)36-5-7-44-46-29-37(49-14-19-57-31-59-49)6-8-47(46)54(48(44)30-36)41-22-32-21-33(24-41)25-42(54)23-32/h1-20,26-33,41-42H,21-25H2.

What are the key properties of 4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline?

4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline has a molecular weight of 800.97 g/mol, XLogP of 11.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline is sourced from PubChem (CID 164811705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).