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

C56H42N4 — CID 168798558

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

2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile (PubChem CID 168798558) has the molecular formula C56H42N4 and a molecular weight of 770.98 g/mol. Its IUPAC name is 2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile
• PubChem CID: 168798558
• Molecular Formula: C56H42N4
• Molecular Weight: 770.98 g/mol
• Exact Mass: 770.34
• IUPAC Name: 2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc(-c2cccc3c2-c2ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc2C32C3CC4CC(C3)CC2C4)cc1
• InChI: InChI=1S/C56H42N4/c57-34-44-15-7-8-18-47(44)37-21-23-38(24-22-37)48-19-10-20-50-52(48)49-26-25-42(33-51(49)56(50)45-28-35-27-36(30-45)31-46(56)29-35)41-16-9-17-43(32-41)55-59-53(39-11-3-1-4-12-39)58-54(60-55)40-13-5-2-6-14-40/h1-26,32-33,35-36,45-46H,27-31H2
• InChIKey: MDJOPBKGKJVCRH-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 2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile (CID 168798558) is 2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile.

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

The canonical SMILES for 2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(-c2cccc3c2-c2ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc2C32C3CC4CC(C3)CC2C4)cc1.

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

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

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

2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile 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 2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile is sourced from PubChem (CID 168798558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).