4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine

C61H40N2 — CID 143388588

About 4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine

4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine (PubChem CID 143388588) has the molecular formula C61H40N2 and a molecular weight of 801.00 g/mol. Its IUPAC name is 4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine.

Molecular Properties

• Compound Name: 4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine
• PubChem CID: 143388588
• Molecular Formula: C61H40N2
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.32
• IUPAC Name: 4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1ccc(-c2ccc3ccc4c(-c5ccncc5)ccc5ccc2c3c54)cc1)c1ccc(-c2ccc3ccc4c(-c5ccncc5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C61H40N2/c1-3-38(40-5-9-42(10-6-40)50-21-13-46-19-27-56-52(44-29-33-62-34-30-44)23-15-48-17-25-54(50)58(46)60(48)56)37-39(4-2)41-7-11-43(12-8-41)51-22-14-47-20-28-57-53(45-31-35-63-36-32-45)24-16-49-18-26-55(51)59(47)61(49)57/h3-37H,1H2,2H3/b38-37+,39-4+
• InChIKey: WKBUERDBRNRGIT-PQFSSFJTSA-N
• XLogP: 16.61
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.00
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine?

The IUPAC name of 4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine (CID 143388588) is 4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine.

What is the SMILES notation for 4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine?

The canonical SMILES for 4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine is C=C/C(=C\C(=C/C)c1ccc(-c2ccc3ccc4c(-c5ccncc5)ccc5ccc2c3c54)cc1)c1ccc(-c2ccc3ccc4c(-c5ccncc5)ccc5ccc2c3c54)cc1.

What is the InChIKey of 4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine?

The InChIKey is WKBUERDBRNRGIT-PQFSSFJTSA-N. The full InChI is InChI=1S/C61H40N2/c1-3-38(40-5-9-42(10-6-40)50-21-13-46-19-27-56-52(44-29-33-62-34-30-44)23-15-48-17-25-54(50)58(46)60(48)56)37-39(4-2)41-7-11-43(12-8-41)51-22-14-47-20-28-57-53(45-31-35-63-36-32-45)24-16-49-18-26-55(51)59(47)61(49)57/h3-37H,1H2,2H3/b38-37+,39-4+.

What are the key properties of 4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine?

4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine has a molecular weight of 801.00 g/mol, XLogP of 16.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[(1E,3E)-1-ethenyl-3-[4-(6-pyridin-4-ylpyren-1-yl)phenyl]penta-1,3-dienyl]phenyl]pyren-1-yl]pyridine is sourced from PubChem (CID 143388588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).