4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile

C63H38N4O — CID 166031344

About 4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile

4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 166031344) has the molecular formula C63H38N4O and a molecular weight of 867.02 g/mol. Its IUPAC name is 4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 166031344
• Molecular Formula: C63H38N4O
• Molecular Weight: 867.02 g/mol
• Exact Mass: 866.30
• IUPAC Name: 4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c(c5)Oc5ccccc5C6(c5ccccc5)c5ccccc5)c4)c3)nc(-c3ccc4c5c(cccc35)-c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C63H38N4O/c64-39-40-28-30-41(31-29-40)60-65-61(67-62(66-60)54-34-33-53-50-23-8-7-22-49(50)51-24-13-25-52(54)59(51)53)46-17-12-16-44(37-46)42-14-11-15-43(36-42)45-32-35-56-58(38-45)68-57-27-10-9-26-55(57)63(56,47-18-3-1-4-19-47)48-20-5-2-6-21-48/h1-38H
• InChIKey: IQRRSPNKNVPUBD-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 71.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.02
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile (CID 166031344) is 4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c(c5)Oc5ccccc5C6(c5ccccc5)c5ccccc5)c4)c3)nc(-c3ccc4c5c(cccc35)-c3ccccc3-4)n2)cc1.

What is the InChIKey of 4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is IQRRSPNKNVPUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N4O/c64-39-40-28-30-41(31-29-40)60-65-61(67-62(66-60)54-34-33-53-50-23-8-7-22-49(50)51-24-13-25-52(54)59(51)53)46-17-12-16-44(37-46)42-14-11-15-43(36-42)45-32-35-56-58(38-45)68-57-27-10-9-26-55(57)63(56,47-18-3-1-4-19-47)48-20-5-2-6-21-48/h1-38H.

What are the key properties of 4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile?

4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 867.02 g/mol, XLogP of 15.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-fluoranthen-3-yl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 166031344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).