7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine

C31H30BN3O2 — CID 153405939

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine
SMILESCC1(C)OB(c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3nccnc23)OC1(C)C
InChIInChI=1S/C31H30BN3O2/c1-29(2)30(3,4)37-32(36-29)26-22-35(28-27(26)33-20-21-34-28)31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22H,1-4H3
InChIKeyXSFSFKHUJXJLRU-UHFFFAOYSA-N
MW487.41 g/mol
LogP5.57
Rot. Bonds5

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine (PubChem CID 153405939) has the molecular formula C31H30BN3O2 and a molecular weight of 487.41 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine
PubChem CID153405939
Molecular FormulaC31H30BN3O2
Molecular Weight487.41 g/mol
Exact Mass487.24
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine
SMILESCC1(C)OB(c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3nccnc23)OC1(C)C
InChIInChI=1S/C31H30BN3O2/c1-29(2)30(3,4)37-32(36-29)26-22-35(28-27(26)33-20-21-34-28)31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22H,1-4H3
InChIKeyXSFSFKHUJXJLRU-UHFFFAOYSA-N
XLogP5.57
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine (CID 153405939) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine is CC1(C)OB(c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3nccnc23)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine?
The InChIKey is XSFSFKHUJXJLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BN3O2/c1-29(2)30(3,4)37-32(36-29)26-22-35(28-27(26)33-20-21-34-28)31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-22H,1-4H3.
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine has a molecular weight of 487.41 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 153405939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).