4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]-3-fluorobenzonitrile

C63H47FN4 — CID 169297634

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

4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]-3-fluorobenzonitrile (PubChem CID 169297634) has the molecular formula C63H47FN4 and a molecular weight of 882.11 g/mol. Its IUPAC name is 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]-3-fluorobenzonitrile
• PubChem CID: 169297634
• Molecular Formula: C63H47FN4
• Molecular Weight: 882.11 g/mol
• Exact Mass: 881.40
• IUPAC Name: 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]-3-fluorobenzonitrile
• SMILES: [2H]C([2H])([2H])c1ccc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5ccccn5)cc4)cc(CCc4ccc(-c5ccccn5)cc4)c3)c(-c3ccc(-c4ccc(C#N)cc4F)cc3)c2)nc1
• InChI: InChI=1S/C63H47FN4/c1-43-12-33-63(68-42-43)53-30-32-58(59(40-53)50-28-26-49(27-29-50)56-31-21-48(41-65)39-60(56)64)57-9-3-2-8-55(57)54-37-46(15-13-44-17-22-51(23-18-44)61-10-4-6-34-66-61)36-47(38-54)16-14-45-19-24-52(25-20-45)62-11-5-7-35-67-62/h2-12,17-40,42H,13-16H2,1H3/i1D3
• InChIKey: INYZBSUEBMRBBD-FIBGUPNXSA-N
• XLogP: 15.43
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.11
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]-3-fluorobenzonitrile (CID 169297634) is 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]-3-fluorobenzonitrile.

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

The canonical SMILES for 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]-3-fluorobenzonitrile is [2H]C([2H])([2H])c1ccc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5ccccn5)cc4)cc(CCc4ccc(-c5ccccn5)cc4)c3)c(-c3ccc(-c4ccc(C#N)cc4F)cc3)c2)nc1.

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

The InChIKey is INYZBSUEBMRBBD-FIBGUPNXSA-N. The full InChI is InChI=1S/C63H47FN4/c1-43-12-33-63(68-42-43)53-30-32-58(59(40-53)50-28-26-49(27-29-50)56-31-21-48(41-65)39-60(56)64)57-9-3-2-8-55(57)54-37-46(15-13-44-17-22-51(23-18-44)61-10-4-6-34-66-61)36-47(38-54)16-14-45-19-24-52(25-20-45)62-11-5-7-35-67-62/h2-12,17-40,42H,13-16H2,1H3/i1D3.

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

4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]-3-fluorobenzonitrile has a molecular weight of 882.11 g/mol, XLogP of 15.43, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]-3-fluorobenzonitrile is sourced from PubChem (CID 169297634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).