4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile

C49H31N3 — CID 146653679

About 4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile

4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile (PubChem CID 146653679) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
• PubChem CID: 146653679
• Molecular Formula: C49H31N3
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.25
• IUPAC Name: 4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3cccc4cccc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c34)cc3ccccc23)cc1
• InChI: InChI=1S/C49H31N3/c50-32-33-21-23-35(24-22-33)45-30-41(29-40-15-7-8-18-42(40)45)44-20-10-17-38-16-9-19-43(48(38)44)34-25-27-37(28-26-34)47-31-46(36-11-3-1-4-12-36)51-49(52-47)39-13-5-2-6-14-39/h1-31H
• InChIKey: UYFVHMNSKFIJBB-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 49.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile?

The IUPAC name of 4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile (CID 146653679) is 4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile.

What is the SMILES notation for 4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile?

The canonical SMILES for 4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3cccc4cccc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c34)cc3ccccc23)cc1.

What is the InChIKey of 4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile?

The InChIKey is UYFVHMNSKFIJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c50-32-33-21-23-35(24-22-33)45-30-41(29-40-15-7-8-18-42(40)45)44-20-10-17-38-16-9-19-43(48(38)44)34-25-27-37(28-26-34)47-31-46(36-11-3-1-4-12-36)51-49(52-47)39-13-5-2-6-14-39/h1-31H.

What are the key properties of 4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile?

4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile has a molecular weight of 661.81 g/mol, XLogP of 12.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 146653679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).