2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine

C64H45N3 — CID 140838393

About 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine (PubChem CID 140838393) has the molecular formula C64H45N3 and a molecular weight of 859.10 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine
• PubChem CID: 140838393
• Molecular Formula: C64H45N3
• Molecular Weight: 859.10 g/mol
• Exact Mass: 858.38
• IUPAC Name: 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1cc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)cc2)ncc1-c1ccccc1
• InChI: InChI=1S/C64H45N3/c1-44-39-64(67-43-61(44)45-15-3-2-4-16-45)51-35-29-48(30-36-51)57-19-7-10-22-60(57)54-41-52(58-20-8-5-17-55(58)46-25-31-49(32-26-46)62-23-11-13-37-65-62)40-53(42-54)59-21-9-6-18-56(59)47-27-33-50(34-28-47)63-24-12-14-38-66-63/h2-43H,1H3/i1D3
• InChIKey: CFEFCBWSTWYTKM-FIBGUPNXSA-N
• XLogP: 16.85
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.10
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine?

The IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine (CID 140838393) is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine.

What is the SMILES notation for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine?

The canonical SMILES for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)cc2)ncc1-c1ccccc1.

What is the InChIKey of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine?

The InChIKey is CFEFCBWSTWYTKM-FIBGUPNXSA-N. The full InChI is InChI=1S/C64H45N3/c1-44-39-64(67-43-61(44)45-15-3-2-4-16-45)51-35-29-48(30-36-51)57-19-7-10-22-60(57)54-41-52(58-20-8-5-17-55(58)46-25-31-49(32-26-46)62-23-11-13-37-65-62)40-53(42-54)59-21-9-6-18-56(59)47-27-33-50(34-28-47)63-24-12-14-38-66-63/h2-43H,1H3/i1D3.

What are the key properties of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine?

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine has a molecular weight of 859.10 g/mol, XLogP of 16.85, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine is sourced from PubChem (CID 140838393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).