2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C49H39N3 — CID 176825081

About 2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 176825081) has the molecular formula C49H39N3 and a molecular weight of 671.88 g/mol. Its IUPAC name is 2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 176825081
• Molecular Formula: C49H39N3
• Molecular Weight: 671.88 g/mol
• Exact Mass: 671.33
• IUPAC Name: 2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]C12CC3CC(C1)CC([2H])(C3)C21c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc21
• InChI: InChI=1S/C49H39N3/c1-3-9-33(10-4-1)35-15-19-37(20-16-35)46-50-47(38-21-17-36(18-22-38)34-11-5-2-6-12-34)52-48(51-46)39-23-24-43-42-13-7-8-14-44(42)49(45(43)30-39)40-26-31-25-32(28-40)29-41(49)27-31/h1-24,30-32,40-41H,25-29H2/i40D,41D
• InChIKey: RGVDNDKKCXLRRE-SXDSJLLZSA-N
• XLogP: 11.93
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.88
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 176825081) is 2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine is [2H]C12CC3CC(C1)CC([2H])(C3)C21c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc21.

What is the InChIKey of 2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is RGVDNDKKCXLRRE-SXDSJLLZSA-N. The full InChI is InChI=1S/C49H39N3/c1-3-9-33(10-4-1)35-15-19-37(20-16-35)46-50-47(38-21-17-36(18-22-38)34-11-5-2-6-12-34)52-48(51-46)39-23-24-43-42-13-7-8-14-44(42)49(45(43)30-39)40-26-31-25-32(28-40)29-41(49)27-31/h1-24,30-32,40-41H,25-29H2/i40D,41D.

What are the key properties of 2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 671.88 g/mol, XLogP of 11.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dideuteriospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176825081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).