8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline

C52H36N6 — CID 142621932

About 8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline

8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline (PubChem CID 142621932) has the molecular formula C52H36N6 and a molecular weight of 744.90 g/mol. Its IUPAC name is 8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline.

Molecular Properties

• Compound Name: 8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
• PubChem CID: 142621932
• Molecular Formula: C52H36N6
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.30
• IUPAC Name: 8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
• SMILES: C1=CC(c2nc(-c3ccccc3)nc(-c3ccc(-c4c(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)ccc5cccnc45)cc3)n2)=CCC1
• InChI: InChI=1S/C52H36N6/c1-5-14-36(15-6-1)45-34-46(37-16-7-2-8-17-37)55-49(54-45)42-27-23-35(24-28-42)44-32-31-39-22-13-33-53-48(39)47(44)38-25-29-43(30-26-38)52-57-50(40-18-9-3-10-19-40)56-51(58-52)41-20-11-4-12-21-41/h1-3,5-11,13-34H,4,12H2
• InChIKey: NUYZGCYOJMITOV-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.90
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline?

The IUPAC name of 8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline (CID 142621932) is 8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline.

What is the SMILES notation for 8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline?

The canonical SMILES for 8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline is C1=CC(c2nc(-c3ccccc3)nc(-c3ccc(-c4c(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)ccc5cccnc45)cc3)n2)=CCC1.

What is the InChIKey of 8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline?

The InChIKey is NUYZGCYOJMITOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N6/c1-5-14-36(15-6-1)45-34-46(37-16-7-2-8-17-37)55-49(54-45)42-27-23-35(24-28-42)44-32-31-39-22-13-33-53-48(39)47(44)38-25-29-43(30-26-38)52-57-50(40-18-9-3-10-19-40)56-51(58-52)41-20-11-4-12-21-41/h1-3,5-11,13-34H,4,12H2.

What are the key properties of 8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline?

8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline has a molecular weight of 744.90 g/mol, XLogP of 12.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline is sourced from PubChem (CID 142621932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).