2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C54H36N6 — CID 174308909

About 2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 174308909) has the molecular formula C54H36N6 and a molecular weight of 768.92 g/mol. Its IUPAC name is 2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 174308909
• Molecular Formula: C54H36N6
• Molecular Weight: 768.92 g/mol
• Exact Mass: 768.30
• IUPAC Name: 2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3cccc(-c4ccccc4-c4nc(C5=CCCC=C5)nc5ccccc45)c3)n2)c1
• InChI: InChI=1S/C54H36N6/c55-35-42-21-7-8-26-43(42)38-22-16-25-41(34-38)53-58-52(37-19-5-2-6-20-37)59-54(60-53)47-30-12-10-28-45(47)40-24-15-23-39(33-40)44-27-9-11-29-46(44)50-48-31-13-14-32-49(48)56-51(57-50)36-17-3-1-4-18-36/h2-3,5-34H,1,4H2
• InChIKey: JGYGVOHRTBXWCC-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 88.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.92
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 174308909) is 2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3cccc(-c4ccccc4-c4nc(C5=CCCC=C5)nc5ccccc45)c3)n2)c1.

What is the InChIKey of 2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is JGYGVOHRTBXWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N6/c55-35-42-21-7-8-26-43(42)38-22-16-25-41(34-38)53-58-52(37-19-5-2-6-20-37)59-54(60-53)47-30-12-10-28-45(47)40-24-15-23-39(33-40)44-27-9-11-29-46(44)50-48-31-13-14-32-49(48)56-51(57-50)36-17-3-1-4-18-36/h2-3,5-34H,1,4H2.

What are the key properties of 2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 768.92 g/mol, XLogP of 13.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-[3-[2-(2-cyclohexa-1,5-dien-1-ylquinazolin-4-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 174308909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).