2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine

C59H39N5 — CID 170277694

About 2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine

2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 170277694) has the molecular formula C59H39N5 and a molecular weight of 818.00 g/mol. Its IUPAC name is 2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 170277694
• Molecular Formula: C59H39N5
• Molecular Weight: 818.00 g/mol
• Exact Mass: 817.32
• IUPAC Name: 2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc(-c6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc7ccccc67)cc5)c4)c3)n2)cc1
• InChI: InChI=1S/C59H39N5/c1-5-18-42(19-6-1)53-39-54(43-20-7-2-8-21-43)61-58(60-53)50-29-16-28-49(38-50)48-27-15-26-47(37-48)40-31-33-44(34-32-40)55-51-30-14-13-17-41(51)35-36-52(55)59-63-56(45-22-9-3-10-23-45)62-57(64-59)46-24-11-4-12-25-46/h1-39H
• InChIKey: ZYFFMVFOPNZRQQ-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.00
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 170277694) is 2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc(-c6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc7ccccc67)cc5)c4)c3)n2)cc1.

What is the InChIKey of 2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is ZYFFMVFOPNZRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N5/c1-5-18-42(19-6-1)53-39-54(43-20-7-2-8-21-43)61-58(60-53)50-29-16-28-49(38-50)48-27-15-26-47(37-48)40-31-33-44(34-32-40)55-51-30-14-13-17-41(51)35-36-52(55)59-63-56(45-22-9-3-10-23-45)62-57(64-59)46-24-11-4-12-25-46/h1-39H.

What are the key properties of 2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine?

2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 818.00 g/mol, XLogP of 14.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 170277694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).