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

C57H33N5O — CID 167057177

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

4-[12-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[2,1-f]quinolin-6-yl]benzonitrile (PubChem CID 167057177) has the molecular formula C57H33N5O and a molecular weight of 803.92 g/mol. Its IUPAC name is 4-[12-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[2,1-f]quinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[12-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[2,1-f]quinolin-6-yl]benzonitrile
• PubChem CID: 167057177
• Molecular Formula: C57H33N5O
• Molecular Weight: 803.92 g/mol
• Exact Mass: 803.27
• IUPAC Name: 4-[12-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[2,1-f]quinolin-6-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc3c4cccnc4c(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)c4)cc3c3ccccc23)cc1
• InChI: InChI=1S/C57H33N5O/c58-34-35-22-24-36(25-23-35)48-32-51-47-20-10-28-59-54(47)49(33-50(51)44-18-5-4-17-43(44)48)40-15-8-13-38(29-40)39-14-9-16-41(30-39)56-60-55(37-11-2-1-3-12-37)61-57(62-56)42-26-27-46-45-19-6-7-21-52(45)63-53(46)31-42/h1-33H
• InChIKey: YBOCHCDMKKLBFE-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	803.92
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-[12-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[2,1-f]quinolin-6-yl]benzonitrile?

The IUPAC name of 4-[12-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[2,1-f]quinolin-6-yl]benzonitrile (CID 167057177) is 4-[12-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[2,1-f]quinolin-6-yl]benzonitrile.

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

The canonical SMILES for 4-[12-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[2,1-f]quinolin-6-yl]benzonitrile is N#Cc1ccc(-c2cc3c4cccnc4c(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)c4)cc3c3ccccc23)cc1.

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

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

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

4-[12-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[2,1-f]quinolin-6-yl]benzonitrile has a molecular weight of 803.92 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-[12-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[2,1-f]quinolin-6-yl]benzonitrile is sourced from PubChem (CID 167057177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).