2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine

C53H35N5 — CID 164816946

About 2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine

2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 164816946) has the molecular formula C53H35N5 and a molecular weight of 741.90 g/mol. Its IUPAC name is 2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine
• PubChem CID: 164816946
• Molecular Formula: C53H35N5
• Molecular Weight: 741.90 g/mol
• Exact Mass: 741.29
• IUPAC Name: 2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(-c6cc(-c7cccc8ccccc78)cc(-c7ccccn7)n6)nc5)cc4)cc3)n2)cc1
• InChI: InChI=1S/C53H35N5/c1-3-13-40(14-4-1)49-34-50(41-15-5-2-6-16-41)58-53(57-49)42-27-25-37(26-28-42)36-21-23-38(24-22-36)43-29-30-48(55-35-43)52-33-44(32-51(56-52)47-20-9-10-31-54-47)46-19-11-17-39-12-7-8-18-45(39)46/h1-35H
• InChIKey: SDSKPJMUWNHFAY-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.90
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine (CID 164816946) is 2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(-c6cc(-c7cccc8ccccc78)cc(-c7ccccn7)n6)nc5)cc4)cc3)n2)cc1.

What is the InChIKey of 2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine?

The InChIKey is SDSKPJMUWNHFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N5/c1-3-13-40(14-4-1)49-34-50(41-15-5-2-6-16-41)58-53(57-49)42-27-25-37(26-28-42)36-21-23-38(24-22-36)43-29-30-48(55-35-43)52-33-44(32-51(56-52)47-20-9-10-31-54-47)46-19-11-17-39-12-7-8-18-45(39)46/h1-35H.

What are the key properties of 2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine?

2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 741.90 g/mol, XLogP of 13.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-(4-naphthalen-1-yl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 164816946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).