1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole

C28H39B2F3N2O5 — CID 140874194

IUPAC1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole
SMILESCC1(C)OB(/C(CC(F)(F)F)=C(\B2OC(C)(C)C(C)(C)O2)c2ccc3c(cnn3C3CCCCO3)c2)OC1(C)C
InChIInChI=1S/C28H39B2F3N2O5/c1-24(2)25(3,4)38-29(37-24)20(16-28(31,32)33)23(30-39-26(5,6)27(7,8)40-30)18-12-13-21-19(15-18)17-34-35(21)22-11-9-10-14-36-22/h12-13,15,17,22H,9-11,14,16H2,1-8H3/b23-20-
InChIKeyBAVGUSSYMFBGEH-ATJXCDBQSA-N
MW562.25 g/mol
LogP6.70
Rot. Bonds5

About 1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole

1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole (PubChem CID 140874194) has the molecular formula C28H39B2F3N2O5 and a molecular weight of 562.25 g/mol. Its IUPAC name is 1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole.

Molecular Properties

Compound Name1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole
PubChem CID140874194
Molecular FormulaC28H39B2F3N2O5
Molecular Weight562.25 g/mol
Exact Mass562.30
IUPAC Name1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole
SMILESCC1(C)OB(/C(CC(F)(F)F)=C(\B2OC(C)(C)C(C)(C)O2)c2ccc3c(cnn3C3CCCCO3)c2)OC1(C)C
InChIInChI=1S/C28H39B2F3N2O5/c1-24(2)25(3,4)38-29(37-24)20(16-28(31,32)33)23(30-39-26(5,6)27(7,8)40-30)18-12-13-21-19(15-18)17-34-35(21)22-11-9-10-14-36-22/h12-13,15,17,22H,9-11,14,16H2,1-8H3/b23-20-
InChIKeyBAVGUSSYMFBGEH-ATJXCDBQSA-N
XLogP6.70
TPSA63.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.25
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole?
The IUPAC name of 1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole (CID 140874194) is 1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole.
What is the SMILES notation for 1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole?
The canonical SMILES for 1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole is CC1(C)OB(/C(CC(F)(F)F)=C(\B2OC(C)(C)C(C)(C)O2)c2ccc3c(cnn3C3CCCCO3)c2)OC1(C)C.
What is the InChIKey of 1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole?
The InChIKey is BAVGUSSYMFBGEH-ATJXCDBQSA-N. The full InChI is InChI=1S/C28H39B2F3N2O5/c1-24(2)25(3,4)38-29(37-24)20(16-28(31,32)33)23(30-39-26(5,6)27(7,8)40-30)18-12-13-21-19(15-18)17-34-35(21)22-11-9-10-14-36-22/h12-13,15,17,22H,9-11,14,16H2,1-8H3/b23-20-.
What are the key properties of 1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole?
1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole has a molecular weight of 562.25 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]indazole is sourced from PubChem (CID 140874194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).