ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite

C32H42BF2N5OS — CID 155576854

IUPACethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite
SMILESCC.CC.Cc1c2c(nn1C)C(=O)N(c1ccc3c(c1)ncn3SF)C2c1ccc(B2CC(C)(C)C(C)(C)C2)cc1F
InChIInChI=1S/C28H30BF2N5OS.2C2H6/c1-16-23-24(33-34(16)6)26(37)36(18-8-10-22-21(12-18)32-15-35(22)38-31)25(23)19-9-7-17(11-20(19)30)29-13-27(2,3)28(4,5)14-29;2*1-2/h7-12,15,25H,13-14H2,1-6H3;2*1-2H3
InChIKeyZLQKRSDQRBWDIB-UHFFFAOYSA-N
MW593.60 g/mol
LogP8.17
Rot. Bonds4

About ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite

ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite (PubChem CID 155576854) has the molecular formula C32H42BF2N5OS and a molecular weight of 593.60 g/mol. Its IUPAC name is ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Nameethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite
PubChem CID155576854
Molecular FormulaC32H42BF2N5OS
Molecular Weight593.60 g/mol
Exact Mass593.32
IUPAC Nameethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite
SMILESCC.CC.Cc1c2c(nn1C)C(=O)N(c1ccc3c(c1)ncn3SF)C2c1ccc(B2CC(C)(C)C(C)(C)C2)cc1F
InChIInChI=1S/C28H30BF2N5OS.2C2H6/c1-16-23-24(33-34(16)6)26(37)36(18-8-10-22-21(12-18)32-15-35(22)38-31)25(23)19-9-7-17(11-20(19)30)29-13-27(2,3)28(4,5)14-29;2*1-2/h7-12,15,25H,13-14H2,1-6H3;2*1-2H3
InChIKeyZLQKRSDQRBWDIB-UHFFFAOYSA-N
XLogP8.17
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.60
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite?
The IUPAC name of ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite (CID 155576854) is ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite.
What is the SMILES notation for ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite?
The canonical SMILES for ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite is CC.CC.Cc1c2c(nn1C)C(=O)N(c1ccc3c(c1)ncn3SF)C2c1ccc(B2CC(C)(C)C(C)(C)C2)cc1F.
What is the InChIKey of ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite?
The InChIKey is ZLQKRSDQRBWDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BF2N5OS.2C2H6/c1-16-23-24(33-34(16)6)26(37)36(18-8-10-22-21(12-18)32-15-35(22)38-31)25(23)19-9-7-17(11-20(19)30)29-13-27(2,3)28(4,5)14-29;2*1-2/h7-12,15,25H,13-14H2,1-6H3;2*1-2H3.
What are the key properties of ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite?
ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite has a molecular weight of 593.60 g/mol, XLogP of 8.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[5-[4-[2-fluoro-4-(3,3,4,4-tetramethylborolan-1-yl)phenyl]-2,3-dimethyl-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]benzimidazol-1-yl] thiohypofluorite is sourced from PubChem (CID 155576854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).