2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C61H45N3O — CID 164811674

About 2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164811674) has the molecular formula C61H45N3O and a molecular weight of 836.05 g/mol. Its IUPAC name is 2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 164811674
• Molecular Formula: C61H45N3O
• Molecular Weight: 836.05 g/mol
• Exact Mass: 835.36
• IUPAC Name: 2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2ccc3c(c2)-c2ccc(-c4cc(-c5ccc6oc7ccccc7c6c5)cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc2C32C3CC4CC(C3)CC2C4)cc1
• InChI: InChI=1S/C61H45N3O/c1-4-12-39(13-5-1)42-21-24-54-52(34-42)50-23-20-44(36-55(50)61(54)48-27-37-26-38(29-48)30-49(61)28-37)46-31-45(43-22-25-57-53(35-43)51-18-10-11-19-56(51)65-57)32-47(33-46)60-63-58(40-14-6-2-7-15-40)62-59(64-60)41-16-8-3-9-17-41/h1-25,31-38,48-49H,26-30H2
• InChIKey: PMEZPGIMCMFGAF-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.05
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 164811674) is 2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2ccc3c(c2)-c2ccc(-c4cc(-c5ccc6oc7ccccc7c6c5)cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc2C32C3CC4CC(C3)CC2C4)cc1.

What is the InChIKey of 2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is PMEZPGIMCMFGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H45N3O/c1-4-12-39(13-5-1)42-21-24-54-52(34-42)50-23-20-44(36-55(50)61(54)48-27-37-26-38(29-48)30-49(61)28-37)46-31-45(43-22-25-57-53(35-43)51-18-10-11-19-56(51)65-57)32-47(33-46)60-63-58(40-14-6-2-7-15-40)62-59(64-60)41-16-8-3-9-17-41/h1-25,31-38,48-49H,26-30H2.

What are the key properties of 2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 836.05 g/mol, XLogP of 15.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164811674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).