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

C51H33N3 — CID 121477683

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

4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 121477683) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
• PubChem CID: 121477683
• Molecular Formula: C51H33N3
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.27
• IUPAC Name: 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
• SMILES: c1cc(-c2ccc3ccccc3c2)cc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)cc(-c3ccc(-c4cncc5ccccc45)cc3)n2)c1
• InChI: InChI=1S/C51H33N3/c1-2-11-40-29-42(28-19-34(40)9-1)41-14-7-15-43(30-41)51-53-49(38-24-20-36(21-25-38)46-18-8-13-35-10-3-5-16-45(35)46)31-50(54-51)39-26-22-37(23-27-39)48-33-52-32-44-12-4-6-17-47(44)48/h1-33H
• InChIKey: CEURCQNPSBTAHJ-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-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The IUPAC name of 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (CID 121477683) is 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

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

The canonical SMILES for 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is c1cc(-c2ccc3ccccc3c2)cc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)cc(-c3ccc(-c4cncc5ccccc45)cc3)n2)c1.

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

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

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

4-[4-[2-(3-naphthalen-2-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-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 121477683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).