3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile

C50H30N4O — CID 168774620

About 3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168774620) has the molecular formula C50H30N4O and a molecular weight of 702.82 g/mol. Its IUPAC name is 3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 168774620
• Molecular Formula: C50H30N4O
• Molecular Weight: 702.82 g/mol
• Exact Mass: 702.24
• IUPAC Name: 3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c(c4)oc4cccc(-c6ccc7ccccc7c6)c45)n3)cc2)c1
• InChI: InChI=1S/C50H30N4O/c51-31-32-9-6-14-37(27-32)35-19-22-36(23-20-35)48-52-49(41-16-7-15-39(29-41)33-10-2-1-3-11-33)54-50(53-48)42-25-26-44-46(30-42)55-45-18-8-17-43(47(44)45)40-24-21-34-12-4-5-13-38(34)28-40/h1-30H
• InChIKey: KKKGJOCEUJQFIC-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.82
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168774620) is 3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c(c4)oc4cccc(-c6ccc7ccccc7c6)c45)n3)cc2)c1.

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

The InChIKey is KKKGJOCEUJQFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4O/c51-31-32-9-6-14-37(27-32)35-19-22-36(23-20-35)48-52-49(41-16-7-15-39(29-41)33-10-2-1-3-11-33)54-50(53-48)42-25-26-44-46(30-42)55-45-18-8-17-43(47(44)45)40-24-21-34-12-4-5-13-38(34)28-40/h1-30H.

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

3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 702.82 g/mol, XLogP of 12.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168774620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).