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

C53H34N4O — CID 163567648

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

4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 163567648) has the molecular formula C53H34N4O and a molecular weight of 742.88 g/mol. Its IUPAC name is 4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 163567648
• Molecular Formula: C53H34N4O
• Molecular Weight: 742.88 g/mol
• Exact Mass: 742.27
• IUPAC Name: 4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5ccc6c(c5)Oc5ccccc5C6(c5ccccc5)c5ccccc5)c4)cc3)n2)cc1
• InChI: InChI=1S/C53H34N4O/c54-35-36-23-25-39(26-24-36)51-55-50(38-13-4-1-5-14-38)56-52(57-51)40-29-27-37(28-30-40)41-15-12-16-42(33-41)43-31-32-47-49(34-43)58-48-22-11-10-21-46(48)53(47,44-17-6-2-7-18-44)45-19-8-3-9-20-45/h1-34H
• InChIKey: FWOKVCCPOQABSX-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 71.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.88
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 163567648) is 4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5ccc6c(c5)Oc5ccccc5C6(c5ccccc5)c5ccccc5)c4)cc3)n2)cc1.

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

The InChIKey is FWOKVCCPOQABSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4O/c54-35-36-23-25-39(26-24-36)51-55-50(38-13-4-1-5-14-38)56-52(57-51)40-29-27-37(28-30-40)41-15-12-16-42(33-41)43-31-32-47-49(34-43)58-48-22-11-10-21-46(48)53(47,44-17-6-2-7-18-44)45-19-8-3-9-20-45/h1-34H.

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

4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 742.88 g/mol, XLogP of 12.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 163567648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).