2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione

C26H28B2O6 — CID 535460

IUPAC2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione
SMILESCCB(CC)OC1(C2(OB(CC)CC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H28B2O6/c1-5-27(6-2)33-25(21(29)17-13-9-10-14-18(17)22(25)30)26(34-28(7-3)8-4)23(31)19-15-11-12-16-20(19)24(26)32/h9-16H,5-8H2,1-4H3
InChIKeyHMGDEKOWMYOBHM-UHFFFAOYSA-N
MW458.13 g/mol
LogP4.72
Rot. Bonds9

About 2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione

2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione (PubChem CID 535460) has the molecular formula C26H28B2O6 and a molecular weight of 458.13 g/mol. Its IUPAC name is 2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione.

Molecular Properties

Compound Name2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione
PubChem CID535460
Molecular FormulaC26H28B2O6
Molecular Weight458.13 g/mol
Exact Mass458.21
IUPAC Name2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione
SMILESCCB(CC)OC1(C2(OB(CC)CC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H28B2O6/c1-5-27(6-2)33-25(21(29)17-13-9-10-14-18(17)22(25)30)26(34-28(7-3)8-4)23(31)19-15-11-12-16-20(19)24(26)32/h9-16H,5-8H2,1-4H3
InChIKeyHMGDEKOWMYOBHM-UHFFFAOYSA-N
XLogP4.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.13
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione with MolForge

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Related Compounds

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CID 67824005

Frequently Asked Questions

What is the IUPAC name of 2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione?
The IUPAC name of 2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione (CID 535460) is 2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione.
What is the SMILES notation for 2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione?
The canonical SMILES for 2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione is CCB(CC)OC1(C2(OB(CC)CC)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione?
The InChIKey is HMGDEKOWMYOBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28B2O6/c1-5-27(6-2)33-25(21(29)17-13-9-10-14-18(17)22(25)30)26(34-28(7-3)8-4)23(31)19-15-11-12-16-20(19)24(26)32/h9-16H,5-8H2,1-4H3.
What are the key properties of 2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione?
2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione has a molecular weight of 458.13 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethylboranyloxy-2-(2-diethylboranyloxy-1,3-dioxoinden-2-yl)indene-1,3-dione is sourced from PubChem (CID 535460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).