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

C64H48N6 — CID 164819047

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

2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164819047) has the molecular formula C64H48N6 and a molecular weight of 901.13 g/mol. Its IUPAC name is 2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 164819047
• Molecular Formula: C64H48N6
• Molecular Weight: 901.13 g/mol
• Exact Mass: 900.39
• IUPAC Name: 2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)-c4cc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)ccc4C54C5CC6CC(C5)CC4C6)cc3)n2)cc1
• InChI: InChI=1S/C64H48N6/c1-5-14-43(15-6-1)58-65-59(44-16-7-2-8-17-44)68-62(67-58)47-26-24-42(25-27-47)49-28-30-56-54(38-49)55-39-50(29-31-57(55)64(56)52-33-40-32-41(35-52)36-53(64)34-40)48-22-13-23-51(37-48)63-69-60(45-18-9-3-10-19-45)66-61(70-63)46-20-11-4-12-21-46/h1-31,37-41,52-53H,32-36H2
• InChIKey: AVXGCPDVAPFEKG-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-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 164819047) is 2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)-c4cc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)ccc4C54C5CC6CC(C5)CC4C6)cc3)n2)cc1.

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

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

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

2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-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-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164819047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).