7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile

C56H42N4 — CID 168798698

About 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile

7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile (PubChem CID 168798698) has the molecular formula C56H42N4 and a molecular weight of 770.98 g/mol. Its IUPAC name is 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile.

Molecular Properties

• Compound Name: 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile
• PubChem CID: 168798698
• Molecular Formula: C56H42N4
• Molecular Weight: 770.98 g/mol
• Exact Mass: 770.34
• IUPAC Name: 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile
• SMILES: N#Cc1cc(-c2ccc(-c3ccccc3)cc2)c2c(c1)C1(c3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc3-2)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C56H42N4/c57-34-37-30-49(40-21-19-39(20-22-40)38-11-4-1-5-12-38)52-48-24-23-44(33-50(48)56(51(52)31-37)46-26-35-25-36(28-46)29-47(56)27-35)43-17-10-18-45(32-43)55-59-53(41-13-6-2-7-14-41)58-54(60-55)42-15-8-3-9-16-42/h1-24,30-33,35-36,46-47H,25-29H2
• InChIKey: MEUMKLYHFAGONH-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.98
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile?

The IUPAC name of 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile (CID 168798698) is 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile.

What is the SMILES notation for 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile?

The canonical SMILES for 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile is N#Cc1cc(-c2ccc(-c3ccccc3)cc2)c2c(c1)C1(c3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc3-2)C2CC3CC(C2)CC1C3.

What is the InChIKey of 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile?

The InChIKey is MEUMKLYHFAGONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N4/c57-34-37-30-49(40-21-19-39(20-22-40)38-11-4-1-5-12-38)52-48-24-23-44(33-50(48)56(51(52)31-37)46-26-35-25-36(28-46)29-47(56)27-35)43-17-10-18-45(32-43)55-59-53(41-13-6-2-7-14-41)58-54(60-55)42-15-8-3-9-16-42/h1-24,30-33,35-36,46-47H,25-29H2.

What are the key properties of 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile?

7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile has a molecular weight of 770.98 g/mol, XLogP of 13.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4'-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 168798698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).