2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane]

C65H48N4 — CID 166017922

About 2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane]

2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane] (PubChem CID 166017922) has the molecular formula C65H48N4 and a molecular weight of 885.13 g/mol. Its IUPAC name is 2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane].

Molecular Properties

• Compound Name: 2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane]
• PubChem CID: 166017922
• Molecular Formula: C65H48N4
• Molecular Weight: 885.13 g/mol
• Exact Mass: 884.39
• IUPAC Name: 2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane]
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc-5c46)cc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6N5c5ccccc5)C5CC6CC(C5)CC4C6)c3)n2)cc1
• InChI: InChI=1S/C65H48N4/c1-3-12-44(13-4-1)62-66-63(45-26-24-42(25-27-45)47-28-30-53-54-20-10-14-43-15-11-21-55(61(43)54)56(53)38-47)68-64(67-62)49-17-9-16-46(37-49)48-29-31-60-58(39-48)65(50-33-40-32-41(35-50)36-51(65)34-40)57-22-7-8-23-59(57)69(60)52-18-5-2-6-19-52/h1-31,37-41,50-51H,32-36H2
• InChIKey: XQKUVEPBLPJWLQ-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.13
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane]?

The IUPAC name of 2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane] (CID 166017922) is 2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane].

What is the SMILES notation for 2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane]?

The canonical SMILES for 2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane] is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)-c4cccc6cccc-5c46)cc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6N5c5ccccc5)C5CC6CC(C5)CC4C6)c3)n2)cc1.

What is the InChIKey of 2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane]?

The InChIKey is XQKUVEPBLPJWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H48N4/c1-3-12-44(13-4-1)62-66-63(45-26-24-42(25-27-45)47-28-30-53-54-20-10-14-43-15-11-21-55(61(43)54)56(53)38-47)68-64(67-62)49-17-9-16-46(37-49)48-29-31-60-58(39-48)65(50-33-40-32-41(35-50)36-51(65)34-40)57-22-7-8-23-59(57)69(60)52-18-5-2-6-19-52/h1-31,37-41,50-51H,32-36H2.

What are the key properties of 2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane]?

2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane] has a molecular weight of 885.13 g/mol, XLogP of 16.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-fluoranthen-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,2'-adamantane] is sourced from PubChem (CID 166017922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).