4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

C51H33N3 — CID 121384370

About 4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 121384370) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
• PubChem CID: 121384370
• Molecular Formula: C51H33N3
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.27
• IUPAC Name: 4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
• SMILES: c1cc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)cc(-c3ccc(-c4cncc5ccccc45)cc3)n2)cc(-c2cccc3ccccc23)c1
• InChI: InChI=1S/C51H33N3/c1-4-17-43-34(10-1)13-8-20-45(43)36-22-26-38(27-23-36)49-31-50(39-28-24-37(25-29-39)48-33-52-32-42-12-3-6-19-47(42)48)54-51(53-49)41-16-7-15-40(30-41)46-21-9-14-35-11-2-5-18-44(35)46/h1-33H
• InChIKey: YIEKZXSOKYICNQ-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The IUPAC name of 4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (CID 121384370) is 4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

What is the SMILES notation for 4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The canonical SMILES for 4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is c1cc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)cc(-c3ccc(-c4cncc5ccccc45)cc3)n2)cc(-c2cccc3ccccc23)c1.

What is the InChIKey of 4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The InChIKey is YIEKZXSOKYICNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3/c1-4-17-43-34(10-1)13-8-20-45(43)36-22-26-38(27-23-36)49-31-50(39-28-24-37(25-29-39)48-33-52-32-42-12-3-6-19-47(42)48)54-51(53-49)41-16-7-15-40(30-41)46-21-9-14-35-11-2-5-18-44(35)46/h1-33H.

What are the key properties of 4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 687.85 g/mol, XLogP of 13.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 121384370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).