2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine

C31H35BFNO2 — CID 166448789

IUPAC2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine
SMILESCCC/C(B1OC(C)(C)C(C)(C)O1)=C(/C/C(F)=C/c1ccc(-c2ccccn2)cc1)c1ccccc1
InChIInChI=1S/C31H35BFNO2/c1-6-12-28(32-35-30(2,3)31(4,5)36-32)27(24-13-8-7-9-14-24)22-26(33)21-23-16-18-25(19-17-23)29-15-10-11-20-34-29/h7-11,13-21H,6,12,22H2,1-5H3/b26-21-,28-27+
InChIKeyDVGKKBCLIHWKED-DOQHNZKESA-N
MW483.44 g/mol
LogP8.33
Rot. Bonds8

About 2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine

2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine (PubChem CID 166448789) has the molecular formula C31H35BFNO2 and a molecular weight of 483.44 g/mol. Its IUPAC name is 2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine
PubChem CID166448789
Molecular FormulaC31H35BFNO2
Molecular Weight483.44 g/mol
Exact Mass483.27
IUPAC Name2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine
SMILESCCC/C(B1OC(C)(C)C(C)(C)O1)=C(/C/C(F)=C/c1ccc(-c2ccccn2)cc1)c1ccccc1
InChIInChI=1S/C31H35BFNO2/c1-6-12-28(32-35-30(2,3)31(4,5)36-32)27(24-13-8-7-9-14-24)22-26(33)21-23-16-18-25(19-17-23)29-15-10-11-20-34-29/h7-11,13-21H,6,12,22H2,1-5H3/b26-21-,28-27+
InChIKeyDVGKKBCLIHWKED-DOQHNZKESA-N
XLogP8.33
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine?
The IUPAC name of 2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine (CID 166448789) is 2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine.
What is the SMILES notation for 2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine?
The canonical SMILES for 2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine is CCC/C(B1OC(C)(C)C(C)(C)O1)=C(/C/C(F)=C/c1ccc(-c2ccccn2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine?
The InChIKey is DVGKKBCLIHWKED-DOQHNZKESA-N. The full InChI is InChI=1S/C31H35BFNO2/c1-6-12-28(32-35-30(2,3)31(4,5)36-32)27(24-13-8-7-9-14-24)22-26(33)21-23-16-18-25(19-17-23)29-15-10-11-20-34-29/h7-11,13-21H,6,12,22H2,1-5H3/b26-21-,28-27+.
What are the key properties of 2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine?
2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine has a molecular weight of 483.44 g/mol, XLogP of 8.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1Z,4Z)-2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,4-dienyl]phenyl]pyridine is sourced from PubChem (CID 166448789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).