2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C62H49N3 — CID 166018181

About 2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 166018181) has the molecular formula C62H49N3 and a molecular weight of 836.09 g/mol. Its IUPAC name is 2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 166018181
• Molecular Formula: C62H49N3
• Molecular Weight: 836.09 g/mol
• Exact Mass: 835.39
• IUPAC Name: 2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7C6(c6ccccc6)c6ccccc6)C6CC7CC(C6)CC5C7)c4)c3)n2)cc1
• InChI: InChI=1S/C62H49N3/c1-5-17-43(18-6-1)58-63-59(44-19-7-2-8-20-44)65-60(64-58)49-24-16-23-47(39-49)45-21-15-22-46(38-45)48-31-32-56-57(40-48)62(52-34-41-33-42(36-52)37-53(62)35-41)55-30-14-13-29-54(55)61(56,50-25-9-3-10-26-50)51-27-11-4-12-28-51/h1-32,38-42,52-53H,33-37H2
• InChIKey: ZUFHKIWTGKVEEJ-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.09
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 166018181) is 2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7C6(c6ccccc6)c6ccccc6)C6CC7CC(C6)CC5C7)c4)c3)n2)cc1.

What is the InChIKey of 2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is ZUFHKIWTGKVEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49N3/c1-5-17-43(18-6-1)58-63-59(44-19-7-2-8-20-44)65-60(64-58)49-24-16-23-47(39-49)45-21-15-22-46(38-45)48-31-32-56-57(40-48)62(52-34-41-33-42(36-52)37-53(62)35-41)55-30-14-13-29-54(55)61(56,50-25-9-3-10-26-50)51-27-11-4-12-28-51/h1-32,38-42,52-53H,33-37H2.

What are the key properties of 2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 836.09 g/mol, XLogP of 14.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 166018181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).