5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine

C40H41BF2N2O4 — CID 165149284

IUPAC5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine
SMILESCC(C)(Oc1cc(OC(C)(C)c2ccc(-c3ccc(F)cn3)cc2)cc(B2OC(C)(C)C(C)(C)O2)c1)c1ccc(-c2ccc(F)cn2)cc1
InChIInChI=1S/C40H41BF2N2O4/c1-37(2,28-13-9-26(10-14-28)35-19-17-31(42)24-44-35)46-33-21-30(41-48-39(5,6)40(7,8)49-41)22-34(23-33)47-38(3,4)29-15-11-27(12-16-29)36-20-18-32(43)25-45-36/h9-25H,1-8H3
InChIKeyNTJLXGTYDUVULD-UHFFFAOYSA-N
MW662.59 g/mol
LogP9.02
Rot. Bonds9

About 5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine

5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine (PubChem CID 165149284) has the molecular formula C40H41BF2N2O4 and a molecular weight of 662.59 g/mol. Its IUPAC name is 5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine.

Molecular Properties

Compound Name5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine
PubChem CID165149284
Molecular FormulaC40H41BF2N2O4
Molecular Weight662.59 g/mol
Exact Mass662.31
IUPAC Name5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine
SMILESCC(C)(Oc1cc(OC(C)(C)c2ccc(-c3ccc(F)cn3)cc2)cc(B2OC(C)(C)C(C)(C)O2)c1)c1ccc(-c2ccc(F)cn2)cc1
InChIInChI=1S/C40H41BF2N2O4/c1-37(2,28-13-9-26(10-14-28)35-19-17-31(42)24-44-35)46-33-21-30(41-48-39(5,6)40(7,8)49-41)22-34(23-33)47-38(3,4)29-15-11-27(12-16-29)36-20-18-32(43)25-45-36/h9-25H,1-8H3
InChIKeyNTJLXGTYDUVULD-UHFFFAOYSA-N
XLogP9.02
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.59
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine?
The IUPAC name of 5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine (CID 165149284) is 5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine.
What is the SMILES notation for 5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine?
The canonical SMILES for 5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine is CC(C)(Oc1cc(OC(C)(C)c2ccc(-c3ccc(F)cn3)cc2)cc(B2OC(C)(C)C(C)(C)O2)c1)c1ccc(-c2ccc(F)cn2)cc1.
What is the InChIKey of 5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine?
The InChIKey is NTJLXGTYDUVULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41BF2N2O4/c1-37(2,28-13-9-26(10-14-28)35-19-17-31(42)24-44-35)46-33-21-30(41-48-39(5,6)40(7,8)49-41)22-34(23-33)47-38(3,4)29-15-11-27(12-16-29)36-20-18-32(43)25-45-36/h9-25H,1-8H3.
What are the key properties of 5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine?
5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine has a molecular weight of 662.59 g/mol, XLogP of 9.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[2-[3-[2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-yloxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]phenyl]pyridine is sourced from PubChem (CID 165149284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).