tris(5-methylindazol-1-yl)borane

C24H21BN6 — CID 91040492

IUPACtris(5-methylindazol-1-yl)borane
SMILESCc1ccc2c(cnn2B(n2ncc3cc(C)ccc32)n2ncc3cc(C)ccc32)c1
InChIInChI=1S/C24H21BN6/c1-16-4-7-22-19(10-16)13-26-29(22)25(30-23-8-5-17(2)11-20(23)14-27-30)31-24-9-6-18(3)12-21(24)15-28-31/h4-15H,1-3H3
InChIKeyDREQFGZTIVQTQI-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.59
Rot. Bonds3

About tris(5-methylindazol-1-yl)borane

tris(5-methylindazol-1-yl)borane (PubChem CID 91040492) has the molecular formula C24H21BN6 and a molecular weight of 404.29 g/mol. Its IUPAC name is tris(5-methylindazol-1-yl)borane.

Molecular Properties

Compound Nametris(5-methylindazol-1-yl)borane
PubChem CID91040492
Molecular FormulaC24H21BN6
Molecular Weight404.29 g/mol
Exact Mass404.19
IUPAC Nametris(5-methylindazol-1-yl)borane
SMILESCc1ccc2c(cnn2B(n2ncc3cc(C)ccc32)n2ncc3cc(C)ccc32)c1
InChIInChI=1S/C24H21BN6/c1-16-4-7-22-19(10-16)13-26-29(22)25(30-23-8-5-17(2)11-20(23)14-27-30)31-24-9-6-18(3)12-21(24)15-28-31/h4-15H,1-3H3
InChIKeyDREQFGZTIVQTQI-UHFFFAOYSA-N
XLogP4.59
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-5-(1H-pyrazol-5-yl)-1H-indazole
CID 22479994
KP-1019
CID 133083029
Hydrotris(indazolyl)borate
CID 69615638
tris(1H-indazole);tetrachlororuthenium;hydrate
CID 129643357
5-[3-(4-fluorophenyl)-5-propan-2-yl-1H-pyrazol-4-yl]-1H-indazole
CID 134202487
1-Fluoro-5-methylindazole
CID 152102252
1-Fluoro-5-phenylindazole
CID 172683243
CID 174069380
CID 174069380
Tris(3-phenylpyrazol-1-yl)borane
CID 57404108
MesTpTl
CID 11239694
2-Benzylidene-aminoindazole
CID 12192695
Tri(indazol-1-yl)borane
CID 91134491

Frequently Asked Questions

What is the IUPAC name of tris(5-methylindazol-1-yl)borane?
The IUPAC name of tris(5-methylindazol-1-yl)borane (CID 91040492) is tris(5-methylindazol-1-yl)borane.
What is the SMILES notation for tris(5-methylindazol-1-yl)borane?
The canonical SMILES for tris(5-methylindazol-1-yl)borane is Cc1ccc2c(cnn2B(n2ncc3cc(C)ccc32)n2ncc3cc(C)ccc32)c1.
What is the InChIKey of tris(5-methylindazol-1-yl)borane?
The InChIKey is DREQFGZTIVQTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BN6/c1-16-4-7-22-19(10-16)13-26-29(22)25(30-23-8-5-17(2)11-20(23)14-27-30)31-24-9-6-18(3)12-21(24)15-28-31/h4-15H,1-3H3.
What are the key properties of tris(5-methylindazol-1-yl)borane?
tris(5-methylindazol-1-yl)borane has a molecular weight of 404.29 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-methylindazol-1-yl)borane is sourced from PubChem (CID 91040492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).