5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline

C33H43B3N2O6 — CID 90086787

IUPAC5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)c3nc4c5ccccc5c(B5OC(C)(C)C(C)(C)O5)cn4c3c2)OC1(C)C
InChIInChI=1S/C33H43B3N2O6/c1-28(2)29(3,4)40-34(39-28)20-17-23(35-41-30(5,6)31(7,8)42-35)26-25(18-20)38-19-24(36-43-32(9,10)33(11,12)44-36)21-15-13-14-16-22(21)27(38)37-26/h13-19H,1-12H3
InChIKeyDFJBWEQFZRORJQ-UHFFFAOYSA-N
MW596.15 g/mol
LogP4.54
Rot. Bonds3

About 5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline

5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline (PubChem CID 90086787) has the molecular formula C33H43B3N2O6 and a molecular weight of 596.15 g/mol. Its IUPAC name is 5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline
PubChem CID90086787
Molecular FormulaC33H43B3N2O6
Molecular Weight596.15 g/mol
Exact Mass596.34
IUPAC Name5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)c3nc4c5ccccc5c(B5OC(C)(C)C(C)(C)O5)cn4c3c2)OC1(C)C
InChIInChI=1S/C33H43B3N2O6/c1-28(2)29(3,4)40-34(39-28)20-17-23(35-41-30(5,6)31(7,8)42-35)26-25(18-20)38-19-24(36-43-32(9,10)33(11,12)44-36)21-15-13-14-16-22(21)27(38)37-26/h13-19H,1-12H3
InChIKeyDFJBWEQFZRORJQ-UHFFFAOYSA-N
XLogP4.54
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.15
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline?
The IUPAC name of 5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline (CID 90086787) is 5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline.
What is the SMILES notation for 5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline?
The canonical SMILES for 5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline is CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)c3nc4c5ccccc5c(B5OC(C)(C)C(C)(C)O5)cn4c3c2)OC1(C)C.
What is the InChIKey of 5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline?
The InChIKey is DFJBWEQFZRORJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43B3N2O6/c1-28(2)29(3,4)40-34(39-28)20-17-23(35-41-30(5,6)31(7,8)42-35)26-25(18-20)38-19-24(36-43-32(9,10)33(11,12)44-36)21-15-13-14-16-22(21)27(38)37-26/h13-19H,1-12H3.
What are the key properties of 5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline?
5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline has a molecular weight of 596.15 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,11-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazolo[2,1-a]isoquinoline is sourced from PubChem (CID 90086787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).