5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile

C47H27N5O — CID 168774671

About 5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile

5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 168774671) has the molecular formula C47H27N5O and a molecular weight of 677.77 g/mol. Its IUPAC name is 5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 168774671
• Molecular Formula: C47H27N5O
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.22
• IUPAC Name: 5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)n3)cc2)c1
• InChI: InChI=1S/C47H27N5O/c48-28-30-24-31(29-49)26-39(25-30)34-16-20-37(21-17-34)46-50-45(36-18-14-33(15-19-36)32-8-3-1-4-9-32)51-47(52-46)38-22-23-41-43(27-38)53-42-13-7-12-40(44(41)42)35-10-5-2-6-11-35/h1-27H
• InChIKey: LFTXCISTAUCURL-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 99.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile (CID 168774671) is 5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)n3)cc2)c1.

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

The InChIKey is LFTXCISTAUCURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N5O/c48-28-30-24-31(29-49)26-39(25-30)34-16-20-37(21-17-34)46-50-45(36-18-14-33(15-19-36)32-8-3-1-4-9-32)51-47(52-46)38-22-23-41-43(27-38)53-42-13-7-12-40(44(41)42)35-10-5-2-6-11-35/h1-27H.

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

5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 677.77 g/mol, XLogP of 11.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 168774671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).