4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile

C48H30N4 — CID 156575643

About 4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile

4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile (PubChem CID 156575643) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile
• PubChem CID: 156575643
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c4c(ccc(-c5ccc6cc(-c7nc(-c8ccccc8)nc(C8C=CC=CC8)n7)ccc6c5)c24)-c2ccccc2-3)cc1
• InChI: InChI=1S/C48H30N4/c49-29-30-15-17-31(18-16-30)38-23-25-42-40-13-7-8-14-41(40)43-26-24-39(44(38)45(42)43)36-21-19-35-28-37(22-20-34(35)27-36)48-51-46(32-9-3-1-4-10-32)50-47(52-48)33-11-5-2-6-12-33/h1-11,13-28,33H,12H2
• InChIKey: IWQYXRSPJUUHAL-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile?

The IUPAC name of 4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile (CID 156575643) is 4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile.

What is the SMILES notation for 4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile?

The canonical SMILES for 4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c4c(ccc(-c5ccc6cc(-c7nc(-c8ccccc8)nc(C8C=CC=CC8)n7)ccc6c5)c24)-c2ccccc2-3)cc1.

What is the InChIKey of 4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile?

The InChIKey is IWQYXRSPJUUHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c49-29-30-15-17-31(18-16-30)38-23-25-42-40-13-7-8-14-41(40)43-26-24-39(44(38)45(42)43)36-21-19-35-28-37(22-20-34(35)27-36)48-51-46(32-9-3-1-4-10-32)50-47(52-48)33-11-5-2-6-12-33/h1-11,13-28,33H,12H2.

What are the key properties of 4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile?

4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile has a molecular weight of 662.80 g/mol, XLogP of 11.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile is sourced from PubChem (CID 156575643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).