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

C60H36N4 — CID 165376050

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

4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile (PubChem CID 165376050) has the molecular formula C60H36N4 and a molecular weight of 812.98 g/mol. Its IUPAC name is 4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
• PubChem CID: 165376050
• Molecular Formula: C60H36N4
• Molecular Weight: 812.98 g/mol
• Exact Mass: 812.29
• IUPAC Name: 4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2cccc(-c3ccc4c5c(ccc(-c6ccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c7ccccc67)c35)-c3ccccc3-4)c2)cc1
• InChI: InChI=1S/C60H36N4/c61-37-38-25-27-39(28-26-38)42-17-11-19-44(35-42)47-30-32-53-50-23-9-10-24-51(50)54-33-34-55(56(47)57(53)54)52-31-29-46(48-21-7-8-22-49(48)52)43-18-12-20-45(36-43)60-63-58(40-13-3-1-4-14-40)62-59(64-60)41-15-5-2-6-16-41/h1-36H
• InChIKey: SUXXVIMIVAIEIO-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.98
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile (CID 165376050) is 4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile.

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

The canonical SMILES for 4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3ccc4c5c(ccc(-c6ccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c7ccccc67)c35)-c3ccccc3-4)c2)cc1.

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

The InChIKey is SUXXVIMIVAIEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N4/c61-37-38-25-27-39(28-26-38)42-17-11-19-44(35-42)47-30-32-53-50-23-9-10-24-51(50)54-33-34-55(56(47)57(53)54)52-31-29-46(48-21-7-8-22-49(48)52)43-18-12-20-45(36-43)60-63-58(40-13-3-1-4-14-40)62-59(64-60)41-15-5-2-6-16-41/h1-36H.

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

4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile has a molecular weight of 812.98 g/mol, XLogP of 15.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile is sourced from PubChem (CID 165376050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).