tri(pyrrol-1-yl)borane

C12H12BN3 — CID 610430

IUPACtri(pyrrol-1-yl)borane
SMILESc1ccn(B(n2cccc2)n2cccc2)c1
InChIInChI=1S/C12H12BN3/c1-2-8-14(7-1)13(15-9-3-4-10-15)16-11-5-6-12-16/h1-12H
InChIKeyWPXPRWWEZJWDJT-UHFFFAOYSA-N
MW209.06 g/mol
LogP2.02
Rot. Bonds3

About tri(pyrrol-1-yl)borane

tri(pyrrol-1-yl)borane (PubChem CID 610430) has the molecular formula C12H12BN3 and a molecular weight of 209.06 g/mol. Its IUPAC name is tri(pyrrol-1-yl)borane.

Molecular Properties

Compound Nametri(pyrrol-1-yl)borane
PubChem CID610430
Molecular FormulaC12H12BN3
Molecular Weight209.06 g/mol
Exact Mass209.11
IUPAC Nametri(pyrrol-1-yl)borane
SMILESc1ccn(B(n2cccc2)n2cccc2)c1
InChIInChI=1S/C12H12BN3/c1-2-8-14(7-1)13(15-9-3-4-10-15)16-11-5-6-12-16/h1-12H
InChIKeyWPXPRWWEZJWDJT-UHFFFAOYSA-N
XLogP2.02
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.06
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tri(pyrrol-1-yl)borane?
The IUPAC name of tri(pyrrol-1-yl)borane (CID 610430) is tri(pyrrol-1-yl)borane.
What is the SMILES notation for tri(pyrrol-1-yl)borane?
The canonical SMILES for tri(pyrrol-1-yl)borane is c1ccn(B(n2cccc2)n2cccc2)c1.
What is the InChIKey of tri(pyrrol-1-yl)borane?
The InChIKey is WPXPRWWEZJWDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BN3/c1-2-8-14(7-1)13(15-9-3-4-10-15)16-11-5-6-12-16/h1-12H.
What are the key properties of tri(pyrrol-1-yl)borane?
tri(pyrrol-1-yl)borane has a molecular weight of 209.06 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tri(pyrrol-1-yl)borane is sourced from PubChem (CID 610430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).