2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

C64H50N6 — CID 164819071

About 2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164819071) has the molecular formula C64H50N6 and a molecular weight of 903.15 g/mol. Its IUPAC name is 2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 164819071
• Molecular Formula: C64H50N6
• Molecular Weight: 903.15 g/mol
• Exact Mass: 902.41
• IUPAC Name: 2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: Cc1cc2c(cc1C)C1(c3cccc(-c4cccc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c45)c3-2)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C64H50N6/c1-38-31-53-55(32-39(38)2)64(46-34-40-33-41(36-46)37-47(64)35-40)54-28-16-27-49(57(53)54)48-25-15-26-50-51(62-67-58(42-17-7-3-8-18-42)65-59(68-62)43-19-9-4-10-20-43)29-30-52(56(48)50)63-69-60(44-21-11-5-12-22-44)66-61(70-63)45-23-13-6-14-24-45/h3-32,40-41,46-47H,33-37H2,1-2H3
• InChIKey: DEKZAJHIPNXPNT-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.15
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 164819071) is 2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is Cc1cc2c(cc1C)C1(c3cccc(-c4cccc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c45)c3-2)C2CC3CC(C2)CC1C3.

What is the InChIKey of 2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is DEKZAJHIPNXPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50N6/c1-38-31-53-55(32-39(38)2)64(46-34-40-33-41(36-46)37-47(64)35-40)54-28-16-27-49(57(53)54)48-25-15-26-50-51(62-67-58(42-17-7-3-8-18-42)65-59(68-62)43-19-9-4-10-20-43)29-30-52(56(48)50)63-69-60(44-21-11-5-12-22-44)66-61(70-63)45-23-13-6-14-24-45/h3-32,40-41,46-47H,33-37H2,1-2H3.

What are the key properties of 2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine?

2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 903.15 g/mol, XLogP of 15.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(6',7'-dimethylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164819071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).