1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine

C34H42B2FNO4 — CID 67381867

IUPAC1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
SMILESCC1(C)OB(c2ccc(C3CCC(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)N3c3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C34H42B2FNO4/c1-31(2)32(3,4)40-35(39-31)25-13-9-23(10-14-25)29-21-22-30(38(29)28-19-17-27(37)18-20-28)24-11-15-26(16-12-24)36-41-33(5,6)34(7,8)42-36/h9-20,29-30H,21-22H2,1-8H3
InChIKeyCJXQPWHIDQJGLV-UHFFFAOYSA-N
MW569.34 g/mol
LogP6.51
Rot. Bonds5

About 1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine

1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (PubChem CID 67381867) has the molecular formula C34H42B2FNO4 and a molecular weight of 569.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
PubChem CID67381867
Molecular FormulaC34H42B2FNO4
Molecular Weight569.34 g/mol
Exact Mass569.33
IUPAC Name1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
SMILESCC1(C)OB(c2ccc(C3CCC(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)N3c3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C34H42B2FNO4/c1-31(2)32(3,4)40-35(39-31)25-13-9-23(10-14-25)29-21-22-30(38(29)28-19-17-27(37)18-20-28)24-11-15-26(16-12-24)36-41-33(5,6)34(7,8)42-36/h9-20,29-30H,21-22H2,1-8H3
InChIKeyCJXQPWHIDQJGLV-UHFFFAOYSA-N
XLogP6.51
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.34
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The IUPAC name of 1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (CID 67381867) is 1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.
What is the SMILES notation for 1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for 1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is CC1(C)OB(c2ccc(C3CCC(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)N3c3ccc(F)cc3)cc2)OC1(C)C.
What is the InChIKey of 1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The InChIKey is CJXQPWHIDQJGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42B2FNO4/c1-31(2)32(3,4)40-35(39-31)25-13-9-23(10-14-25)29-21-22-30(38(29)28-19-17-27(37)18-20-28)24-11-15-26(16-12-24)36-41-33(5,6)34(7,8)42-36/h9-20,29-30H,21-22H2,1-8H3.
What are the key properties of 1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine has a molecular weight of 569.34 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 67381867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).