(Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one

C52H40N2O2 — CID 137456988

About (Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one

(Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one (PubChem CID 137456988) has the molecular formula C52H40N2O2 and a molecular weight of 724.90 g/mol. Its IUPAC name is (Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one.

Molecular Properties

• Compound Name: (Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one
• PubChem CID: 137456988
• Molecular Formula: C52H40N2O2
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.31
• IUPAC Name: (Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one
• SMILES: C/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)cc(-c2ccccc2-c2ccc(-c3ccccc3)nc2)c1
• InChI: InChI=1S/C52H40N2O2/c1-36(55)31-45(56)28-26-37-13-5-6-16-46(37)42-32-43(49-19-9-7-17-47(49)38-22-24-40(25-23-38)51-21-11-12-30-53-51)34-44(33-42)50-20-10-8-18-48(50)41-27-29-52(54-35-41)39-14-3-2-4-15-39/h2-25,27,29-35,55H,26,28H2,1H3/b36-31-
• InChIKey: HYAFJDSDROVEQJ-WWIWEHRJSA-N
• XLogP: 13.11
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.90
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one?

The IUPAC name of (Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one (CID 137456988) is (Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one.

What is the SMILES notation for (Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one?

The canonical SMILES for (Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one is C/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)cc(-c2ccccc2-c2ccc(-c3ccccc3)nc2)c1.

What is the InChIKey of (Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one?

The InChIKey is HYAFJDSDROVEQJ-WWIWEHRJSA-N. The full InChI is InChI=1S/C52H40N2O2/c1-36(55)31-45(56)28-26-37-13-5-6-16-46(37)42-32-43(49-19-9-7-17-47(49)38-22-24-40(25-23-38)51-21-11-12-30-53-51)34-44(33-42)50-20-10-8-18-48(50)41-27-29-52(54-35-41)39-14-3-2-4-15-39/h2-25,27,29-35,55H,26,28H2,1H3/b36-31-.

What are the key properties of (Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one?

(Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one has a molecular weight of 724.90 g/mol, XLogP of 13.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one is sourced from PubChem (CID 137456988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).