2-[3-(4-methylphenyl)-5-(6'-pyridin-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine

C53H42N6 — CID 164811699

About 2-[3-(4-methylphenyl)-5-(6'-pyridin-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine

2-[3-(4-methylphenyl)-5-(6'-pyridin-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine (PubChem CID 164811699) has the molecular formula C53H42N6 and a molecular weight of 762.96 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-5-(6'-pyridin-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(4-methylphenyl)-5-(6'-pyridin-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine
• PubChem CID: 164811699
• Molecular Formula: C53H42N6
• Molecular Weight: 762.96 g/mol
• Exact Mass: 762.35
• IUPAC Name: 2-[3-(4-methylphenyl)-5-(6'-pyridin-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine
• SMILES: Cc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccc(-c6ccccn6)cc5-4)C4CC5CC(C4)CC3C5)cc(-c3nc(-c4ccncc4)nc(-c4ccncc4)n3)c2)cc1
• InChI: InChI=1S/C53H42N6/c1-32-5-7-35(8-6-32)40-27-41(29-42(28-40)52-58-50(36-13-18-54-19-14-36)57-51(59-52)37-15-20-55-21-16-37)38-9-11-45-46-30-39(49-4-2-3-17-56-49)10-12-47(46)53(48(45)31-38)43-23-33-22-34(25-43)26-44(53)24-33/h2-21,27-31,33-34,43-44H,22-26H2,1H3
• InChIKey: SUDOKAGROGIOAO-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.96
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-methylphenyl)-5-(6'-pyridin-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine (CID 164811699) is 2-[3-(4-methylphenyl)-5-(6'-pyridin-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(4-methylphenyl)-5-(6'-pyridin-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine is Cc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccc(-c6ccccn6)cc5-4)C4CC5CC(C4)CC3C5)cc(-c3nc(-c4ccncc4)nc(-c4ccncc4)n3)c2)cc1.

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

The InChIKey is SUDOKAGROGIOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N6/c1-32-5-7-35(8-6-32)40-27-41(29-42(28-40)52-58-50(36-13-18-54-19-14-36)57-51(59-52)37-15-20-55-21-16-37)38-9-11-45-46-30-39(49-4-2-3-17-56-49)10-12-47(46)53(48(45)31-38)43-23-33-22-34(25-43)26-44(53)24-33/h2-21,27-31,33-34,43-44H,22-26H2,1H3.

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

2-[3-(4-methylphenyl)-5-(6'-pyridin-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine has a molecular weight of 762.96 g/mol, XLogP of 12.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methylphenyl)-5-(6'-pyridin-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine is sourced from PubChem (CID 164811699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).