2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine

C61H37N5O — CID 154614133

About 2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine

2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 154614133) has the molecular formula C61H37N5O and a molecular weight of 856.00 g/mol. Its IUPAC name is 2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 154614133
• Molecular Formula: C61H37N5O
• Molecular Weight: 856.00 g/mol
• Exact Mass: 855.30
• IUPAC Name: 2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)c4)c3)cc(-c3ccc4c(c3)oc3c5ccccc5ccc43)n2)cc1
• InChI: InChI=1S/C61H37N5O/c1-2-15-41(16-3-1)58-62-54(37-55(63-58)47-29-30-52-53-31-28-40-14-8-9-23-51(40)57(53)67-56(52)36-47)46-21-10-19-44(32-46)45-20-11-22-48(35-45)59-64-60(49-26-24-38-12-4-6-17-42(38)33-49)66-61(65-59)50-27-25-39-13-5-7-18-43(39)34-50/h1-37H
• InChIKey: KVAHKPOWPTWZJM-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.00
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine (CID 154614133) is 2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)c4)c3)cc(-c3ccc4c(c3)oc3c5ccccc5ccc43)n2)cc1.

What is the InChIKey of 2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine?

The InChIKey is KVAHKPOWPTWZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N5O/c1-2-15-41(16-3-1)58-62-54(37-55(63-58)47-29-30-52-53-31-28-40-14-8-9-23-51(40)57(53)67-56(52)36-47)46-21-10-19-44(32-46)45-20-11-22-48(35-45)59-64-60(49-26-24-38-12-4-6-17-42(38)33-49)66-61(65-59)50-27-25-39-13-5-7-18-43(39)34-50/h1-37H.

What are the key properties of 2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine?

2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 856.00 g/mol, XLogP of 15.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dinaphthalen-2-yl-6-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 154614133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).