tris(5-methyl-3-phenylpyrazol-1-yl) borate

C30H27BN6O3 — CID 67699865

IUPACtris(5-methyl-3-phenylpyrazol-1-yl) borate
SMILESCc1cc(-c2ccccc2)nn1OB(On1nc(-c2ccccc2)cc1C)On1nc(-c2ccccc2)cc1C
InChIInChI=1S/C30H27BN6O3/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)38-31(39-36-23(2)20-29(33-36)26-15-9-5-10-16-26)40-37-24(3)21-30(34-37)27-17-11-6-12-18-27/h4-21H,1-3H3
InChIKeyJHTLQSJIZFHBEH-UHFFFAOYSA-N
MW530.40 g/mol
LogP4.87
Rot. Bonds9

About tris(5-methyl-3-phenylpyrazol-1-yl) borate

tris(5-methyl-3-phenylpyrazol-1-yl) borate (PubChem CID 67699865) has the molecular formula C30H27BN6O3 and a molecular weight of 530.40 g/mol. Its IUPAC name is tris(5-methyl-3-phenylpyrazol-1-yl) borate.

Molecular Properties

Compound Nametris(5-methyl-3-phenylpyrazol-1-yl) borate
PubChem CID67699865
Molecular FormulaC30H27BN6O3
Molecular Weight530.40 g/mol
Exact Mass530.22
IUPAC Nametris(5-methyl-3-phenylpyrazol-1-yl) borate
SMILESCc1cc(-c2ccccc2)nn1OB(On1nc(-c2ccccc2)cc1C)On1nc(-c2ccccc2)cc1C
InChIInChI=1S/C30H27BN6O3/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)38-31(39-36-23(2)20-29(33-36)26-15-9-5-10-16-26)40-37-24(3)21-30(34-37)27-17-11-6-12-18-27/h4-21H,1-3H3
InChIKeyJHTLQSJIZFHBEH-UHFFFAOYSA-N
XLogP4.87
TPSA81.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 tris(5-methyl-3-phenylpyrazol-1-yl) borate?
The IUPAC name of tris(5-methyl-3-phenylpyrazol-1-yl) borate (CID 67699865) is tris(5-methyl-3-phenylpyrazol-1-yl) borate.
What is the SMILES notation for tris(5-methyl-3-phenylpyrazol-1-yl) borate?
The canonical SMILES for tris(5-methyl-3-phenylpyrazol-1-yl) borate is Cc1cc(-c2ccccc2)nn1OB(On1nc(-c2ccccc2)cc1C)On1nc(-c2ccccc2)cc1C.
What is the InChIKey of tris(5-methyl-3-phenylpyrazol-1-yl) borate?
The InChIKey is JHTLQSJIZFHBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BN6O3/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)38-31(39-36-23(2)20-29(33-36)26-15-9-5-10-16-26)40-37-24(3)21-30(34-37)27-17-11-6-12-18-27/h4-21H,1-3H3.
What are the key properties of tris(5-methyl-3-phenylpyrazol-1-yl) borate?
tris(5-methyl-3-phenylpyrazol-1-yl) borate has a molecular weight of 530.40 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-methyl-3-phenylpyrazol-1-yl) borate is sourced from PubChem (CID 67699865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).