quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid)

C32H34B2N4O4 — CID 139125208

IUPACquinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid)
SMILESCc1cc(C)c(B(O)O)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.c1ccc2nc3nc4ccccc4nc3nc2c1
InChIInChI=1S/C14H8N4.2C9H13BO2/c1-2-6-10-9(5-1)15-13-14(16-10)18-12-8-4-3-7-11(12)17-13;2*1-6-4-7(2)9(10(11)12)8(3)5-6/h1-8H;2*4-5,11-12H,1-3H3
InChIKeyXFJCAXRGDGYQMW-UHFFFAOYSA-N
MW560.27 g/mol
LogP3.31
Rot. Bonds2

About quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid)

quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid) (PubChem CID 139125208) has the molecular formula C32H34B2N4O4 and a molecular weight of 560.27 g/mol. Its IUPAC name is quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid).

Molecular Properties

Compound Namequinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid)
PubChem CID139125208
Molecular FormulaC32H34B2N4O4
Molecular Weight560.27 g/mol
Exact Mass560.28
IUPAC Namequinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid)
SMILESCc1cc(C)c(B(O)O)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.c1ccc2nc3nc4ccccc4nc3nc2c1
InChIInChI=1S/C14H8N4.2C9H13BO2/c1-2-6-10-9(5-1)15-13-14(16-10)18-12-8-4-3-7-11(12)17-13;2*1-6-4-7(2)9(10(11)12)8(3)5-6/h1-8H;2*4-5,11-12H,1-3H3
InChIKeyXFJCAXRGDGYQMW-UHFFFAOYSA-N
XLogP3.31
TPSA132.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.27
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid)?
The IUPAC name of quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid) (CID 139125208) is quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid).
What is the SMILES notation for quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid)?
The canonical SMILES for quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid) is Cc1cc(C)c(B(O)O)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.c1ccc2nc3nc4ccccc4nc3nc2c1.
What is the InChIKey of quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid)?
The InChIKey is XFJCAXRGDGYQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4.2C9H13BO2/c1-2-6-10-9(5-1)15-13-14(16-10)18-12-8-4-3-7-11(12)17-13;2*1-6-4-7(2)9(10(11)12)8(3)5-6/h1-8H;2*4-5,11-12H,1-3H3.
What are the key properties of quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid)?
quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid) has a molecular weight of 560.27 g/mol, XLogP of 3.31, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for quinoxalino[2,3-b]quinoxaline;bis((2,4,6-trimethylphenyl)boronic acid) is sourced from PubChem (CID 139125208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).