tris(2-pyridin-2-ylpyrrol-1-yl)borane

C27H21BN6 — CID 153309075

IUPACtris(2-pyridin-2-ylpyrrol-1-yl)borane
SMILESc1ccc(-c2cccn2B(n2cccc2-c2ccccn2)n2cccc2-c2ccccn2)nc1
InChIInChI=1S/C27H21BN6/c1-4-16-29-22(10-1)25-13-7-19-32(25)28(33-20-8-14-26(33)23-11-2-5-17-30-23)34-21-9-15-27(34)24-12-3-6-18-31-24/h1-21H
InChIKeyVRDGSRABCAFDAI-UHFFFAOYSA-N
MW440.32 g/mol
LogP5.21
Rot. Bonds6

About tris(2-pyridin-2-ylpyrrol-1-yl)borane

tris(2-pyridin-2-ylpyrrol-1-yl)borane (PubChem CID 153309075) has the molecular formula C27H21BN6 and a molecular weight of 440.32 g/mol. Its IUPAC name is tris(2-pyridin-2-ylpyrrol-1-yl)borane.

Molecular Properties

Compound Nametris(2-pyridin-2-ylpyrrol-1-yl)borane
PubChem CID153309075
Molecular FormulaC27H21BN6
Molecular Weight440.32 g/mol
Exact Mass440.19
IUPAC Nametris(2-pyridin-2-ylpyrrol-1-yl)borane
SMILESc1ccc(-c2cccn2B(n2cccc2-c2ccccn2)n2cccc2-c2ccccn2)nc1
InChIInChI=1S/C27H21BN6/c1-4-16-29-22(10-1)25-13-7-19-32(25)28(33-20-8-14-26(33)23-11-2-5-17-30-23)34-21-9-15-27(34)24-12-3-6-18-31-24/h1-21H
InChIKeyVRDGSRABCAFDAI-UHFFFAOYSA-N
XLogP5.21
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tris(2-pyridin-2-ylpyrrol-1-yl)borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine
CID 5519
2,2':6',2''-Terpyridine
CID 70848
2,3,5,6-Tetrakis(2-pyridyl)pyrazine
CID 3034360
Tris(2-pyridylmethyl)amine
CID 379259
2,3-Bis(2-pyridyl)pyrazine
CID 719680
1,4-Bis(2-(2-pyridinyl)ethyl)piperazine
CID 97230
cis-Dichlorobis(2,2'-bipyridine)ruthenium(II) dihydrate
CID 2734543
Tris[2,2'-bipyridine]ruthenium dichloride
CID 84353
Iron(2+), tris(2,2'-bipyridine-N,N')-, dichloride
CID 203609
Iron, tris(2,2'-bipyridine-kappaN1,kappaN1')-, (OC-6-11)-
CID 3032636
cis-Bis(2,2'-bipyridyl)dichlororuthenium(II)
CID 6398695
cis-Bis(2,2'-bipyridine)dichlororuthenium(II) hydrate
CID 16211844

Frequently Asked Questions

What is the IUPAC name of tris(2-pyridin-2-ylpyrrol-1-yl)borane?
The IUPAC name of tris(2-pyridin-2-ylpyrrol-1-yl)borane (CID 153309075) is tris(2-pyridin-2-ylpyrrol-1-yl)borane.
What is the SMILES notation for tris(2-pyridin-2-ylpyrrol-1-yl)borane?
The canonical SMILES for tris(2-pyridin-2-ylpyrrol-1-yl)borane is c1ccc(-c2cccn2B(n2cccc2-c2ccccn2)n2cccc2-c2ccccn2)nc1.
What is the InChIKey of tris(2-pyridin-2-ylpyrrol-1-yl)borane?
The InChIKey is VRDGSRABCAFDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BN6/c1-4-16-29-22(10-1)25-13-7-19-32(25)28(33-20-8-14-26(33)23-11-2-5-17-30-23)34-21-9-15-27(34)24-12-3-6-18-31-24/h1-21H.
What are the key properties of tris(2-pyridin-2-ylpyrrol-1-yl)borane?
tris(2-pyridin-2-ylpyrrol-1-yl)borane has a molecular weight of 440.32 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-pyridin-2-ylpyrrol-1-yl)borane is sourced from PubChem (CID 153309075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).