2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine

C64H41N3 — CID 146648923

About 2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine

2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine (PubChem CID 146648923) has the molecular formula C64H41N3 and a molecular weight of 852.05 g/mol. Its IUPAC name is 2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine
• PubChem CID: 146648923
• Molecular Formula: C64H41N3
• Molecular Weight: 852.05 g/mol
• Exact Mass: 851.33
• IUPAC Name: 2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)c2)cc1
• InChI: InChI=1S/C64H41N3/c1-4-18-42(19-5-1)47-24-16-25-48(38-47)62-65-61(66-63(67-62)51-40-49(43-20-6-2-7-21-43)39-50(41-51)44-22-8-3-9-23-44)46-36-34-45(35-37-46)52-29-17-30-56-55-28-12-15-33-59(55)64(60(52)56)57-31-13-10-26-53(57)54-27-11-14-32-58(54)64/h1-41H
• InChIKey: IBZGOHMZDWERGU-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.05
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine (CID 146648923) is 2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)c2)cc1.

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

The InChIKey is IBZGOHMZDWERGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N3/c1-4-18-42(19-5-1)47-24-16-25-48(38-47)62-65-61(66-63(67-62)51-40-49(43-20-6-2-7-21-43)39-50(41-51)44-22-8-3-9-23-44)46-36-34-45(35-37-46)52-29-17-30-56-55-28-12-15-33-59(55)64(60(52)56)57-31-13-10-26-53(57)54-27-11-14-32-58(54)64/h1-41H.

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

2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine has a molecular weight of 852.05 g/mol, XLogP of 15.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 146648923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).