2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine

C61H47N3 — CID 156561456

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

2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine (PubChem CID 156561456) has the molecular formula C61H47N3 and a molecular weight of 822.07 g/mol. Its IUPAC name is 2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine
• PubChem CID: 156561456
• Molecular Formula: C61H47N3
• Molecular Weight: 822.07 g/mol
• Exact Mass: 821.38
• IUPAC Name: 2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc(-c5ccccc5)cc(-c5cccc6c5-c5ccccc5C65C6CC7CC(C6)CC5C7)c4)n3)cc2)cc1
• InChI: InChI=1S/C61H47N3/c1-4-13-41(14-5-1)44-23-27-46(28-24-44)58-62-59(47-29-25-45(26-30-47)42-15-6-2-7-16-42)64-60(63-58)50-37-48(43-17-8-3-9-18-43)36-49(38-50)53-20-12-22-56-57(53)54-19-10-11-21-55(54)61(56)51-32-39-31-40(34-51)35-52(61)33-39/h1-30,36-40,51-52H,31-35H2
• InChIKey: ZTQHCFNBYWHHBQ-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.07
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine (CID 156561456) is 2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc(-c5ccccc5)cc(-c5cccc6c5-c5ccccc5C65C6CC7CC(C6)CC5C7)c4)n3)cc2)cc1.

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

The InChIKey is ZTQHCFNBYWHHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47N3/c1-4-13-41(14-5-1)44-23-27-46(28-24-44)58-62-59(47-29-25-45(26-30-47)42-15-6-2-7-16-42)64-60(63-58)50-37-48(43-17-8-3-9-18-43)36-49(38-50)53-20-12-22-56-57(53)54-19-10-11-21-55(54)61(56)51-32-39-31-40(34-51)35-52(61)33-39/h1-30,36-40,51-52H,31-35H2.

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

2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine has a molecular weight of 822.07 g/mol, XLogP of 15.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 156561456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).