tris(benzotriazol-1-yl)borane

C18H12BN9 — CID 101187740

IUPACtris(benzotriazol-1-yl)borane
SMILESc1ccc2c(c1)nnn2B(n1nnc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C18H12BN9/c1-4-10-16-13(7-1)20-23-26(16)19(27-17-11-5-2-8-14(17)21-24-27)28-18-12-6-3-9-15(18)22-25-28/h1-12H
InChIKeyYNRMSTNHVCQJBX-UHFFFAOYSA-N
MW365.17 g/mol
LogP1.85
Rot. Bonds3

About tris(benzotriazol-1-yl)borane

tris(benzotriazol-1-yl)borane (PubChem CID 101187740) has the molecular formula C18H12BN9 and a molecular weight of 365.17 g/mol. Its IUPAC name is tris(benzotriazol-1-yl)borane.

Molecular Properties

Compound Nametris(benzotriazol-1-yl)borane
PubChem CID101187740
Molecular FormulaC18H12BN9
Molecular Weight365.17 g/mol
Exact Mass365.13
IUPAC Nametris(benzotriazol-1-yl)borane
SMILESc1ccc2c(c1)nnn2B(n1nnc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C18H12BN9/c1-4-10-16-13(7-1)20-23-26(16)19(27-17-11-5-2-8-14(17)21-24-27)28-18-12-6-3-9-15(18)22-25-28/h1-12H
InChIKeyYNRMSTNHVCQJBX-UHFFFAOYSA-N
XLogP1.85
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

azanium 1-oxidobenzotriazole
CID 23118068
argon;1-hydroxybenzotriazole
CID 87516361
CID 68739763
CID 68739763
1-phenylselanylbenzotriazole
CID 15266979
copper;tetrakis(1-methylbenzotriazole);hydrate
CID 5259674
1-(aziridin-1-yl)benzotriazole
CID 137470324
benzotriazol-1-yl(trimethyl)stannane
CID 165357783
benzotriazole-1-carbonitrile
CID 854385
methane;1-methoxybenzotriazole
CID 161160564
1-[2-(benzotriazol-2-yl)propan-2-yl]benzotriazole
CID 4311537
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide
CID 62497553

Frequently Asked Questions

What is the IUPAC name of tris(benzotriazol-1-yl)borane?
The IUPAC name of tris(benzotriazol-1-yl)borane (CID 101187740) is tris(benzotriazol-1-yl)borane.
What is the SMILES notation for tris(benzotriazol-1-yl)borane?
The canonical SMILES for tris(benzotriazol-1-yl)borane is c1ccc2c(c1)nnn2B(n1nnc2ccccc21)n1nnc2ccccc21.
What is the InChIKey of tris(benzotriazol-1-yl)borane?
The InChIKey is YNRMSTNHVCQJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BN9/c1-4-10-16-13(7-1)20-23-26(16)19(27-17-11-5-2-8-14(17)21-24-27)28-18-12-6-3-9-15(18)22-25-28/h1-12H.
What are the key properties of tris(benzotriazol-1-yl)borane?
tris(benzotriazol-1-yl)borane has a molecular weight of 365.17 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(benzotriazol-1-yl)borane is sourced from PubChem (CID 101187740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).