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

C48H34N4O — CID 177112898

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

3-[4-[3-[4-(3-tert-butylphenyl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile (PubChem CID 177112898) has the molecular formula C48H34N4O and a molecular weight of 682.83 g/mol. Its IUPAC name is 3-[4-[3-[4-(3-tert-butylphenyl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[3-[4-(3-tert-butylphenyl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
• PubChem CID: 177112898
• Molecular Formula: C48H34N4O
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.27
• IUPAC Name: 3-[4-[3-[4-(3-tert-butylphenyl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
• SMILES: CC(C)(C)c1cccc(-c2nc(-c3cccc(-c4ccc(-c5cccc(C#N)c5)c5ccccc45)c3)nc(-c3cccc4oc5ccccc5c34)n2)c1
• InChI: InChI=1S/C48H34N4O/c1-48(2,3)35-17-10-16-34(28-35)46-50-45(51-47(52-46)41-21-11-23-43-44(41)40-20-6-7-22-42(40)53-43)33-15-9-14-32(27-33)37-25-24-36(38-18-4-5-19-39(37)38)31-13-8-12-30(26-31)29-49/h4-28H,1-3H3
• InChIKey: XYZRZKROZDORHR-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(3-tert-butylphenyl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile?

The IUPAC name of 3-[4-[3-[4-(3-tert-butylphenyl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile (CID 177112898) is 3-[4-[3-[4-(3-tert-butylphenyl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile.

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

The canonical SMILES for 3-[4-[3-[4-(3-tert-butylphenyl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile is CC(C)(C)c1cccc(-c2nc(-c3cccc(-c4ccc(-c5cccc(C#N)c5)c5ccccc45)c3)nc(-c3cccc4oc5ccccc5c34)n2)c1.

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

The InChIKey is XYZRZKROZDORHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4O/c1-48(2,3)35-17-10-16-34(28-35)46-50-45(51-47(52-46)41-21-11-23-43-44(41)40-20-6-7-22-42(40)53-43)33-15-9-14-32(27-33)37-25-24-36(38-18-4-5-19-39(37)38)31-13-8-12-30(26-31)29-49/h4-28H,1-3H3.

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

3-[4-[3-[4-(3-tert-butylphenyl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile has a molecular weight of 682.83 g/mol, XLogP of 12.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-(3-tert-butylphenyl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 177112898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).