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

C64H48N6 — CID 164819010

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

2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164819010) has the molecular formula C64H48N6 and a molecular weight of 901.13 g/mol. Its IUPAC name is 2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 164819010
• Molecular Formula: C64H48N6
• Molecular Weight: 901.13 g/mol
• Exact Mass: 900.39
• IUPAC Name: 2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4-c4c(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cccc4C54C5CC6CC(C5)CC4C6)cc3)n2)cc1
• InChI: InChI=1S/C64H48N6/c1-5-15-44(16-6-1)58-65-59(45-17-7-2-8-18-45)68-62(67-58)48-31-27-42(28-32-48)52-23-13-25-54-56(52)57-53(24-14-26-55(57)64(54)50-36-40-35-41(38-50)39-51(64)37-40)43-29-33-49(34-30-43)63-69-60(46-19-9-3-10-20-46)66-61(70-63)47-21-11-4-12-22-47/h1-34,40-41,50-51H,35-39H2
• InChIKey: RRTRXWNPPJBRES-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.13
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 164819010) is 2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4-c4c(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cccc4C54C5CC6CC(C5)CC4C6)cc3)n2)cc1.

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

The InChIKey is RRTRXWNPPJBRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N6/c1-5-15-44(16-6-1)58-65-59(45-17-7-2-8-18-45)68-62(67-58)48-31-27-42(28-32-48)52-23-13-25-54-56(52)57-53(24-14-26-55(57)64(54)50-36-40-35-41(38-50)39-51(64)37-40)43-29-33-49(34-30-43)63-69-60(46-19-9-3-10-20-46)66-61(70-63)47-21-11-4-12-22-47/h1-34,40-41,50-51H,35-39H2.

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

2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 901.13 g/mol, XLogP of 15.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164819010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).