3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile

C46H31N3 — CID 147225873

About 3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile

3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile (PubChem CID 147225873) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
• PubChem CID: 147225873
• Molecular Formula: C46H31N3
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.25
• IUPAC Name: 3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
• SMILES: Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-c2ccc(-c3ccc(-c4cccc(C#N)c4)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C46H31N3/c1-31-44(36-12-4-2-5-13-36)48-46(38-14-6-3-7-15-38)49-45(31)37-25-23-35(24-26-37)41-28-27-40(42-17-8-9-18-43(41)42)34-21-19-33(20-22-34)39-16-10-11-32(29-39)30-47/h2-29H,1H3
• InChIKey: CHYUHRRUPJNKIM-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 49.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?

The IUPAC name of 3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile (CID 147225873) is 3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile is Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(-c2ccc(-c3ccc(-c4cccc(C#N)c4)cc3)c3ccccc23)cc1.

What is the InChIKey of 3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?

The InChIKey is CHYUHRRUPJNKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-31-44(36-12-4-2-5-13-36)48-46(38-14-6-3-7-15-38)49-45(31)37-25-23-35(24-26-37)41-28-27-40(42-17-8-9-18-43(41)42)34-21-19-33(20-22-34)39-16-10-11-32(29-39)30-47/h2-29H,1H3.

What are the key properties of 3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?

3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile has a molecular weight of 625.78 g/mol, XLogP of 11.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 147225873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).