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

C53H34N4O — CID 163736945

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

4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 163736945) has the molecular formula C53H34N4O and a molecular weight of 742.88 g/mol. Its IUPAC name is 4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 163736945
• Molecular Formula: C53H34N4O
• Molecular Weight: 742.88 g/mol
• Exact Mass: 742.27
• IUPAC Name: 4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5Oc5ccccc5C6(c5ccccc5)c5ccccc5)c4)c3)n2)cc1
• InChI: InChI=1S/C53H34N4O/c54-35-36-29-31-38(32-30-36)51-55-50(37-15-4-1-5-16-37)56-52(57-51)42-20-13-18-40(34-42)39-17-12-19-41(33-39)45-25-14-27-47-49(45)58-48-28-11-10-26-46(48)53(47,43-21-6-2-7-22-43)44-23-8-3-9-24-44/h1-34H
• InChIKey: LELPCZRAOLLOLJ-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-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 163736945) is 4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5Oc5ccccc5C6(c5ccccc5)c5ccccc5)c4)c3)n2)cc1.

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

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

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

4-[4-[3-[3-(9,9-diphenylxanthen-4-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-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 163736945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).