2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine

C61H37N5O2 — CID 154613592

About 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine

2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine (PubChem CID 154613592) has the molecular formula C61H37N5O2 and a molecular weight of 872.00 g/mol. Its IUPAC name is 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
• PubChem CID: 154613592
• Molecular Formula: C61H37N5O2
• Molecular Weight: 872.00 g/mol
• Exact Mass: 871.29
• IUPAC Name: 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc7c6oc6c(-c8ccccc8)cccc67)n5)c4)c3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
• InChI: InChI=1S/C61H37N5O2/c1-4-16-38(17-5-1)46-27-14-28-49-50-29-15-30-51(57(50)68-56(46)49)61-65-59(40-20-8-3-9-21-40)64-60(66-61)45-25-13-23-42(35-45)41-22-12-24-43(34-41)52-37-53(63-58(62-52)39-18-6-2-7-19-39)44-32-33-48-47-26-10-11-31-54(47)67-55(48)36-44/h1-37H
• InChIKey: CELRPHVZISZOGW-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.00
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine?

The IUPAC name of 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine (CID 154613592) is 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc7c6oc6c(-c8ccccc8)cccc67)n5)c4)c3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.

What is the InChIKey of 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine?

The InChIKey is CELRPHVZISZOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N5O2/c1-4-16-38(17-5-1)46-27-14-28-49-50-29-15-30-51(57(50)68-56(46)49)61-65-59(40-20-8-3-9-21-40)64-60(66-61)45-25-13-23-42(35-45)41-22-12-24-43(34-41)52-37-53(63-58(62-52)39-18-6-2-7-19-39)44-32-33-48-47-26-10-11-31-54(47)67-55(48)36-44/h1-37H.

What are the key properties of 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine?

2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine has a molecular weight of 872.00 g/mol, XLogP of 15.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine is sourced from PubChem (CID 154613592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).