6-[4-[4-[4-cyclohexa-1,5-dien-3-yn-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline

C45H27N7 — CID 154949161

About 6-[4-[4-[4-cyclohexa-1,5-dien-3-yn-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline

6-[4-[4-[4-cyclohexa-1,5-dien-3-yn-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline (PubChem CID 154949161) has the molecular formula C45H27N7 and a molecular weight of 665.76 g/mol. Its IUPAC name is 6-[4-[4-[4-cyclohexa-1,5-dien-3-yn-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline.

Molecular Properties

• Compound Name: 6-[4-[4-[4-cyclohexa-1,5-dien-3-yn-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
• PubChem CID: 154949161
• Molecular Formula: C45H27N7
• Molecular Weight: 665.76 g/mol
• Exact Mass: 665.23
• IUPAC Name: 6-[4-[4-[4-cyclohexa-1,5-dien-3-yn-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6ncccc6c5)n4)cc3)nc(-c3ccccc3-c3ccccc3)n2)cc#1
• InChI: InChI=1S/C45H27N7/c1-4-13-30(14-5-1)37-20-10-11-21-38(37)45-51-41(32-17-8-3-9-18-32)48-43(52-45)34-24-22-33(23-25-34)42-47-40(31-15-6-2-7-16-31)49-44(50-42)36-26-27-39-35(29-36)19-12-28-46-39/h1-2,4-8,10-29H
• InChIKey: MVOWCFNGLAIECQ-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.76
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[4-[4-[4-cyclohexa-1,5-dien-3-yn-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline (CID 154949161) is 6-[4-[4-[4-cyclohexa-1,5-dien-3-yn-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline.

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

The canonical SMILES for 6-[4-[4-[4-cyclohexa-1,5-dien-3-yn-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline is c1ccc(-c2nc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6ncccc6c5)n4)cc3)nc(-c3ccccc3-c3ccccc3)n2)cc#1.

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

The InChIKey is MVOWCFNGLAIECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N7/c1-4-13-30(14-5-1)37-20-10-11-21-38(37)45-51-41(32-17-8-3-9-18-32)48-43(52-45)34-24-22-33(23-25-34)42-47-40(31-15-6-2-7-16-31)49-44(50-42)36-26-27-39-35(29-36)19-12-28-46-39/h1-2,4-8,10-29H.

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

6-[4-[4-[4-cyclohexa-1,5-dien-3-yn-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline has a molecular weight of 665.76 g/mol, XLogP of 9.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[4-cyclohexa-1,5-dien-3-yn-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline is sourced from PubChem (CID 154949161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).