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

C49H31N3 — CID 142488020

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

4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile (PubChem CID 142488020) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
• PubChem CID: 142488020
• Molecular Formula: C49H31N3
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.25
• IUPAC Name: 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3cc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc4ccccc34)cc3ccccc23)cc1
• InChI: InChI=1S/C49H31N3/c50-32-33-19-21-35(22-20-33)45-30-42(28-40-16-8-9-17-43(40)45)46-29-41(27-39-15-7-10-18-44(39)46)34-23-25-37(26-24-34)48-31-47(36-11-3-1-4-12-36)51-49(52-48)38-13-5-2-6-14-38/h1-31H
• InChIKey: TVKLZJHRLVUWHF-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-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile?

The IUPAC name of 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile (CID 142488020) is 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile.

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

The canonical SMILES for 4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3cc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc4ccccc34)cc3ccccc23)cc1.

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

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

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

4-[3-[3-[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-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 142488020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).