3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C59H36N4O2 — CID 138576048

About 3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 138576048) has the molecular formula C59H36N4O2 and a molecular weight of 832.96 g/mol. Its IUPAC name is 3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 138576048
• Molecular Formula: C59H36N4O2
• Molecular Weight: 832.96 g/mol
• Exact Mass: 832.28
• IUPAC Name: 3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4-c4ccc5c(c4)Oc4ccc6c(c4O5)-c4ccccc4C6(c4ccccc4)c4ccccc4)n3)c2)c1
• InChI: InChI=1S/C59H36N4O2/c60-37-38-16-14-19-40(34-38)41-20-15-21-43(35-41)57-61-56(39-17-4-1-5-18-39)62-58(63-57)47-27-11-10-26-46(47)42-30-32-51-53(36-42)64-52-33-31-50-54(55(52)65-51)48-28-12-13-29-49(48)59(50,44-22-6-2-7-23-44)45-24-8-3-9-25-45/h1-36H
• InChIKey: HVLMBWOVMXRASZ-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 80.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.96
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 138576048) is 3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4-c4ccc5c(c4)Oc4ccc6c(c4O5)-c4ccccc4C6(c4ccccc4)c4ccccc4)n3)c2)c1.

What is the InChIKey of 3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is HVLMBWOVMXRASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4O2/c60-37-38-16-14-19-40(34-38)41-20-15-21-43(35-41)57-61-56(39-17-4-1-5-18-39)62-58(63-57)47-27-11-10-26-46(47)42-30-32-51-53(36-42)64-52-33-31-50-54(55(52)65-51)48-28-12-13-29-49(48)59(50,44-22-6-2-7-23-44)45-24-8-3-9-25-45/h1-36H.

What are the key properties of 3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 832.96 g/mol, XLogP of 14.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 138576048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).