3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine

C49H34N2 — CID 139518047

About 3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine

3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine (PubChem CID 139518047) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine
• PubChem CID: 139518047
• Molecular Formula: C49H34N2
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.27
• IUPAC Name: 3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine
• SMILES: C=CCc1ccc(-c2ccc3c4ccc(-c5cccc(-c6cc(-c7cccnc7)cc(-c7cccnc7)c6)c5)cc4c4ccccc4c3c2)cc1
• InChI: InChI=1S/C49H34N2/c1-2-8-33-15-17-34(18-16-33)37-19-21-46-47-22-20-38(30-49(47)45-14-4-3-13-44(45)48(46)29-37)35-9-5-10-36(25-35)41-26-42(39-11-6-23-50-31-39)28-43(27-41)40-12-7-24-51-32-40/h2-7,9-32H,1,8H2
• InChIKey: OYEXIGJLLZDASV-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine?

The IUPAC name of 3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine (CID 139518047) is 3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine.

What is the SMILES notation for 3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine?

The canonical SMILES for 3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine is C=CCc1ccc(-c2ccc3c4ccc(-c5cccc(-c6cc(-c7cccnc7)cc(-c7cccnc7)c6)c5)cc4c4ccccc4c3c2)cc1.

What is the InChIKey of 3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine?

The InChIKey is OYEXIGJLLZDASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c1-2-8-33-15-17-34(18-16-33)37-19-21-46-47-22-20-38(30-49(47)45-14-4-3-13-44(45)48(46)29-37)35-9-5-10-36(25-35)41-26-42(39-11-6-23-50-31-39)28-43(27-41)40-12-7-24-51-32-40/h2-7,9-32H,1,8H2.

What are the key properties of 3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine?

3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine has a molecular weight of 650.83 g/mol, XLogP of 13.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[7-(4-prop-2-enylphenyl)triphenylen-2-yl]phenyl]-5-pyridin-3-ylphenyl]pyridine is sourced from PubChem (CID 139518047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).