(2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane

C29H37BN2 — CID 91745121

IUPAC(2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(N3CCNCC3)cc2C)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C29H37BN2/c1-19-14-22(4)28(23(5)15-19)30(29-24(6)16-20(2)17-25(29)7)27-9-8-26(18-21(27)3)32-12-10-31-11-13-32/h8-9,14-18,31H,10-13H2,1-7H3
InChIKeyYSWJCLOTHVGOOE-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.77
Rot. Bonds4

About (2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane

(2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane (PubChem CID 91745121) has the molecular formula C29H37BN2 and a molecular weight of 424.44 g/mol. Its IUPAC name is (2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name(2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane
PubChem CID91745121
Molecular FormulaC29H37BN2
Molecular Weight424.44 g/mol
Exact Mass424.30
IUPAC Name(2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(N3CCNCC3)cc2C)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C29H37BN2/c1-19-14-22(4)28(23(5)15-19)30(29-24(6)16-20(2)17-25(29)7)27-9-8-26(18-21(27)3)32-12-10-31-11-13-32/h8-9,14-18,31H,10-13H2,1-7H3
InChIKeyYSWJCLOTHVGOOE-UHFFFAOYSA-N
XLogP3.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)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

1-(3,4-dimethylphenyl)piperazine;hydrochloride
CID 56766536
4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline
CID 23103839
1-(4-bromo-3-methylphenyl)piperazine;hydrochloride
CID 21071017
N,N,2-trimethyl-5-piperazin-1-ylaniline
CID 115378435
CID 174496529
CID 174496529
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
2-methyl-5-piperazin-1-ylbenzonitrile
CID 84670211
(2-methyl-5-piperazin-1-ylphenyl)methanol
CID 84779190
ethane;1-(3-methoxy-4-methylphenyl)piperazine
CID 144693036
1-[3-methyl-4-(3-methylbut-1-en-2-yl)phenyl]piperazine
CID 164919726
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
CID 115760457
1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine
CID 161139081

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of (2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane (CID 91745121) is (2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for (2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for (2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc(N3CCNCC3)cc2C)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of (2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is YSWJCLOTHVGOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BN2/c1-19-14-22(4)28(23(5)15-19)30(29-24(6)16-20(2)17-25(29)7)27-9-8-26(18-21(27)3)32-12-10-31-11-13-32/h8-9,14-18,31H,10-13H2,1-7H3.
What are the key properties of (2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane?
(2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 424.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-piperazin-1-ylphenyl)-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 91745121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).