4-[4-[12-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]chrysen-6-yl]naphthalen-1-yl]benzonitrile

C62H36N4O — CID 167057147

About 4-[4-[12-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]chrysen-6-yl]naphthalen-1-yl]benzonitrile

4-[4-[12-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]chrysen-6-yl]naphthalen-1-yl]benzonitrile (PubChem CID 167057147) has the molecular formula C62H36N4O and a molecular weight of 853.00 g/mol. Its IUPAC name is 4-[4-[12-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]chrysen-6-yl]naphthalen-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[12-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]chrysen-6-yl]naphthalen-1-yl]benzonitrile
• PubChem CID: 167057147
• Molecular Formula: C62H36N4O
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.29
• IUPAC Name: 4-[4-[12-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]chrysen-6-yl]naphthalen-1-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3cc4c5ccccc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)cc4c4ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C62H36N4O/c63-37-38-25-27-39(28-26-38)44-31-32-51(46-18-5-4-17-45(44)46)55-36-57-48-20-7-6-19-47(48)54(35-56(57)50-22-9-8-21-49(50)55)41-15-12-16-42(33-41)61-64-60(40-13-2-1-3-14-40)65-62(66-61)43-29-30-53-52-23-10-11-24-58(52)67-59(53)34-43/h1-36H
• InChIKey: OYLCNEKDZXQWRJ-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.00
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[12-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]chrysen-6-yl]naphthalen-1-yl]benzonitrile?

The IUPAC name of 4-[4-[12-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]chrysen-6-yl]naphthalen-1-yl]benzonitrile (CID 167057147) is 4-[4-[12-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]chrysen-6-yl]naphthalen-1-yl]benzonitrile.

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

The canonical SMILES for 4-[4-[12-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]chrysen-6-yl]naphthalen-1-yl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc4c5ccccc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)c5)cc4c4ccccc34)c3ccccc23)cc1.

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

The InChIKey is OYLCNEKDZXQWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N4O/c63-37-38-25-27-39(28-26-38)44-31-32-51(46-18-5-4-17-45(44)46)55-36-57-48-20-7-6-19-47(48)54(35-56(57)50-22-9-8-21-49(50)55)41-15-12-16-42(33-41)61-64-60(40-13-2-1-3-14-40)65-62(66-61)43-29-30-53-52-23-10-11-24-58(52)67-59(53)34-43/h1-36H.

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

4-[4-[12-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]chrysen-6-yl]naphthalen-1-yl]benzonitrile has a molecular weight of 853.00 g/mol, XLogP of 16.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[12-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]chrysen-6-yl]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 167057147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).