5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile

C48H28N4 — CID 162490304

About 5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile

5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 162490304) has the molecular formula C48H28N4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 162490304
• Molecular Formula: C48H28N4
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.23
• IUPAC Name: 5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc5ccccc45)c4ccccc34)cc2)c1
• InChI: InChI=1S/C48H28N4/c49-29-31-26-32(30-50)28-38(27-31)33-16-18-36(19-17-33)41-24-25-44(43-12-4-3-11-42(41)43)47-45-13-5-6-15-46(45)51-48(52-47)37-22-20-35(21-23-37)40-14-7-9-34-8-1-2-10-39(34)40/h1-28H
• InChIKey: XKAFRCUCMACYIH-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 73.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile (CID 162490304) is 5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc5ccccc45)c4ccccc34)cc2)c1.

What is the InChIKey of 5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is XKAFRCUCMACYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4/c49-29-31-26-32(30-50)28-38(27-31)33-16-18-36(19-17-33)41-24-25-44(43-12-4-3-11-42(41)43)47-45-13-5-6-15-46(45)51-48(52-47)37-22-20-35(21-23-37)40-14-7-9-34-8-1-2-10-39(34)40/h1-28H.

What are the key properties of 5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile?

5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 660.78 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-(4-naphthalen-1-ylphenyl)quinazolin-4-yl]naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 162490304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).