4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile

C57H33N5O — CID 167057213

About 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile

4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile (PubChem CID 167057213) has the molecular formula C57H33N5O and a molecular weight of 803.93 g/mol. Its IUPAC name is 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile
• PubChem CID: 167057213
• Molecular Formula: C57H33N5O
• Molecular Weight: 803.93 g/mol
• Exact Mass: 803.27
• IUPAC Name: 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3cc4c5ccccc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)cc4c4cccnc34)cc2)cc1
• InChI: InChI=1S/C57H33N5O/c58-34-35-19-21-36(22-20-35)37-23-25-38(26-24-37)49-33-50-44-15-5-4-14-43(44)48(32-51(50)47-17-9-29-59-54(47)49)40-12-8-13-41(30-40)56-60-55(39-10-2-1-3-11-39)61-57(62-56)42-27-28-46-45-16-6-7-18-52(45)63-53(46)31-42/h1-33H
• InChIKey: NKLAVKPHTLGFTC-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 88.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.93
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile (CID 167057213) is 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc4c5ccccc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)cc4c4cccnc34)cc2)cc1.

What is the InChIKey of 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile?

The InChIKey is NKLAVKPHTLGFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5O/c58-34-35-19-21-36(22-20-35)37-23-25-38(26-24-37)49-33-50-44-15-5-4-14-43(44)48(32-51(50)47-17-9-29-59-54(47)49)40-12-8-13-41(30-40)56-60-55(39-10-2-1-3-11-39)61-57(62-56)42-27-28-46-45-16-6-7-18-52(45)63-53(46)31-42/h1-33H.

What are the key properties of 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile?

4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile has a molecular weight of 803.93 g/mol, XLogP of 14.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphtho[2,1-f]quinolin-12-yl]phenyl]benzonitrile is sourced from PubChem (CID 167057213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).