2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline

C51H33N5 — CID 170000157

About 2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline

2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline (PubChem CID 170000157) has the molecular formula C51H33N5 and a molecular weight of 715.86 g/mol. Its IUPAC name is 2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline.

Molecular Properties

• Compound Name: 2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline
• PubChem CID: 170000157
• Molecular Formula: C51H33N5
• Molecular Weight: 715.86 g/mol
• Exact Mass: 715.27
• IUPAC Name: 2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccc7ccccc7n6)n5)c5ccccc45)c3)n2)cc1
• InChI: InChI=1S/C51H33N5/c1-4-15-34(16-5-1)46-32-47(35-17-6-2-7-18-35)54-50(53-46)39-23-14-22-38(31-39)40-28-29-43(42-25-12-11-24-41(40)42)49-33-48(36-19-8-3-9-20-36)55-51(56-49)45-30-27-37-21-10-13-26-44(37)52-45/h1-33H
• InChIKey: OTZZRSRDKIXNFB-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.86
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline?

The IUPAC name of 2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline (CID 170000157) is 2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline.

What is the SMILES notation for 2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline?

The canonical SMILES for 2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccc7ccccc7n6)n5)c5ccccc45)c3)n2)cc1.

What is the InChIKey of 2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline?

The InChIKey is OTZZRSRDKIXNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N5/c1-4-15-34(16-5-1)46-32-47(35-17-6-2-7-18-35)54-50(53-46)39-23-14-22-38(31-39)40-28-29-43(42-25-12-11-24-41(40)42)49-33-48(36-19-8-3-9-20-36)55-51(56-49)45-30-27-37-21-10-13-26-44(37)52-45/h1-33H.

What are the key properties of 2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline?

2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline has a molecular weight of 715.86 g/mol, XLogP of 12.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline is sourced from PubChem (CID 170000157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).