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

C41H23N5O — CID 168774792

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

4-isocyano-3-[3-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168774792) has the molecular formula C41H23N5O and a molecular weight of 601.67 g/mol. Its IUPAC name is 4-isocyano-3-[3-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-isocyano-3-[3-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 168774792
• Molecular Formula: C41H23N5O
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.19
• IUPAC Name: 4-isocyano-3-[3-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(C#N)cc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)n2)c1
• InChI: InChI=1S/C41H23N5O/c1-43-35-21-18-26(25-42)22-34(35)29-14-8-15-30(23-29)40-44-39(28-12-6-3-7-13-28)45-41(46-40)31-19-20-33-37(24-31)47-36-17-9-16-32(38(33)36)27-10-4-2-5-11-27/h2-24H
• InChIKey: ROKSZFFCXDCJLH-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 79.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-isocyano-3-[3-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168774792) is 4-isocyano-3-[3-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 4-isocyano-3-[3-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is [C-]#[N+]c1ccc(C#N)cc1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)n2)c1.

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

The InChIKey is ROKSZFFCXDCJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N5O/c1-43-35-21-18-26(25-42)22-34(35)29-14-8-15-30(23-29)40-44-39(28-12-6-3-7-13-28)45-41(46-40)31-19-20-33-37(24-31)47-36-17-9-16-32(38(33)36)27-10-4-2-5-11-27/h2-24H.

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

4-isocyano-3-[3-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 601.67 g/mol, XLogP of 10.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-3-[3-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168774792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).