2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine

C40H41BF2N2O2 — CID 165148586

IUPAC2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine
SMILESCc1cc(-c2ccc(F)cc2)ncc1CCc1cc(CCc2cnc(-c3ccc(F)cc3)cc2C)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C40H41BF2N2O2/c1-26-19-37(30-11-15-35(42)16-12-30)44-24-32(26)9-7-28-21-29(23-34(22-28)41-46-39(3,4)40(5,6)47-41)8-10-33-25-45-38(20-27(33)2)31-13-17-36(43)18-14-31/h11-25H,7-10H2,1-6H3
InChIKeyUOSKSQTYNVIBLO-UHFFFAOYSA-N
MW630.59 g/mol
LogP8.58
Rot. Bonds9

About 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine

2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine (PubChem CID 165148586) has the molecular formula C40H41BF2N2O2 and a molecular weight of 630.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine
PubChem CID165148586
Molecular FormulaC40H41BF2N2O2
Molecular Weight630.59 g/mol
Exact Mass630.32
IUPAC Name2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine
SMILESCc1cc(-c2ccc(F)cc2)ncc1CCc1cc(CCc2cnc(-c3ccc(F)cc3)cc2C)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C40H41BF2N2O2/c1-26-19-37(30-11-15-35(42)16-12-30)44-24-32(26)9-7-28-21-29(23-34(22-28)41-46-39(3,4)40(5,6)47-41)8-10-33-25-45-38(20-27(33)2)31-13-17-36(43)18-14-31/h11-25H,7-10H2,1-6H3
InChIKeyUOSKSQTYNVIBLO-UHFFFAOYSA-N
XLogP8.58
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.59
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine?
The IUPAC name of 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine (CID 165148586) is 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine?
The canonical SMILES for 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine is Cc1cc(-c2ccc(F)cc2)ncc1CCc1cc(CCc2cnc(-c3ccc(F)cc3)cc2C)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine?
The InChIKey is UOSKSQTYNVIBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41BF2N2O2/c1-26-19-37(30-11-15-35(42)16-12-30)44-24-32(26)9-7-28-21-29(23-34(22-28)41-46-39(3,4)40(5,6)47-41)8-10-33-25-45-38(20-27(33)2)31-13-17-36(43)18-14-31/h11-25H,7-10H2,1-6H3.
What are the key properties of 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine?
2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine has a molecular weight of 630.59 g/mol, XLogP of 8.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-4-methyl-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-4-methylpyridine is sourced from PubChem (CID 165148586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).