4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane

C19H20BNO4 — CID 58757165

IUPAC4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc([N+](=O)[O-])c3c2Cc2ccccc2-3)OC1(C)C
InChIInChI=1S/C19H20BNO4/c1-18(2)19(3,4)25-20(24-18)15-9-10-16(21(22)23)17-13-8-6-5-7-12(13)11-14(15)17/h5-10H,11H2,1-4H3
InChIKeyTWZYCOWBXBJHIC-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.47
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane (PubChem CID 58757165) has the molecular formula C19H20BNO4 and a molecular weight of 337.18 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane
PubChem CID58757165
Molecular FormulaC19H20BNO4
Molecular Weight337.18 g/mol
Exact Mass337.15
IUPAC Name4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc([N+](=O)[O-])c3c2Cc2ccccc2-3)OC1(C)C
InChIInChI=1S/C19H20BNO4/c1-18(2)19(3,4)25-20(24-18)15-9-10-16(21(22)23)17-13-8-6-5-7-12(13)11-14(15)17/h5-10H,11H2,1-4H3
InChIKeyTWZYCOWBXBJHIC-UHFFFAOYSA-N
XLogP3.47
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane (CID 58757165) is 4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc([N+](=O)[O-])c3c2Cc2ccccc2-3)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane?
The InChIKey is TWZYCOWBXBJHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BNO4/c1-18(2)19(3,4)25-20(24-18)15-9-10-16(21(22)23)17-13-8-6-5-7-12(13)11-14(15)17/h5-10H,11H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane has a molecular weight of 337.18 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 58757165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).