2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione

C24H30BNO4 — CID 90271432

IUPAC2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCCCN1C(=O)c2cccc3c(B4OC(C)(C)C(C)(C)O4)ccc(c23)C1=O
InChIInChI=1S/C24H30BNO4/c1-6-7-8-9-15-26-21(27)17-12-10-11-16-19(14-13-18(20(16)17)22(26)28)25-29-23(2,3)24(4,5)30-25/h10-14H,6-9,15H2,1-5H3
InChIKeyHDZGZEYGAVEAOZ-UHFFFAOYSA-N
MW407.32 g/mol
LogP4.32
Rot. Bonds6

About 2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione

2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 90271432) has the molecular formula C24H30BNO4 and a molecular weight of 407.32 g/mol. Its IUPAC name is 2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID90271432
Molecular FormulaC24H30BNO4
Molecular Weight407.32 g/mol
Exact Mass407.23
IUPAC Name2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCCCN1C(=O)c2cccc3c(B4OC(C)(C)C(C)(C)O4)ccc(c23)C1=O
InChIInChI=1S/C24H30BNO4/c1-6-7-8-9-15-26-21(27)17-12-10-11-16-19(14-13-18(20(16)17)22(26)28)25-29-23(2,3)24(4,5)30-25/h10-14H,6-9,15H2,1-5H3
InChIKeyHDZGZEYGAVEAOZ-UHFFFAOYSA-N
XLogP4.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione (CID 90271432) is 2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione is CCCCCCN1C(=O)c2cccc3c(B4OC(C)(C)C(C)(C)O4)ccc(c23)C1=O.
What is the InChIKey of 2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is HDZGZEYGAVEAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BNO4/c1-6-7-8-9-15-26-21(27)17-12-10-11-16-19(14-13-18(20(16)17)22(26)28)25-29-23(2,3)24(4,5)30-25/h10-14H,6-9,15H2,1-5H3.
What are the key properties of 2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione?
2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 407.32 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 90271432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).