4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine

C48H49N3 — CID 102147982

About 4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 102147982) has the molecular formula C48H49N3 and a molecular weight of 667.94 g/mol. Its IUPAC name is 4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
• PubChem CID: 102147982
• Molecular Formula: C48H49N3
• Molecular Weight: 667.94 g/mol
• Exact Mass: 667.39
• IUPAC Name: 4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
• SMILES: CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(/C=C/c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)cc21
• InChI: InChI=1S/C48H49N3/c1-3-5-7-13-29-48(30-14-8-6-4-2)42-18-10-9-17-40(42)41-28-25-37(33-43(41)48)22-21-36-23-26-38(27-24-36)39-34-46(44-19-11-15-31-49-44)51-47(35-39)45-20-12-16-32-50-45/h9-12,15-28,31-35H,3-8,13-14,29-30H2,1-2H3/b22-21+
• InChIKey: BCTXQDMPQPIYHB-QURGRASLSA-N
• XLogP: 13.25
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.94
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The IUPAC name of 4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 102147982) is 4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine.

What is the SMILES notation for 4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The canonical SMILES for 4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(/C=C/c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)cc21.

What is the InChIKey of 4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The InChIKey is BCTXQDMPQPIYHB-QURGRASLSA-N. The full InChI is InChI=1S/C48H49N3/c1-3-5-7-13-29-48(30-14-8-6-4-2)42-18-10-9-17-40(42)41-28-25-37(33-43(41)48)22-21-36-23-26-38(27-24-36)39-34-46(44-19-11-15-31-49-44)51-47(35-39)45-20-12-16-32-50-45/h9-12,15-28,31-35H,3-8,13-14,29-30H2,1-2H3/b22-21+.

What are the key properties of 4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 667.94 g/mol, XLogP of 13.25, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-2-(9,9-dihexylfluoren-2-yl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 102147982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).