2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane

C23H31B — CID 67927804

IUPAC2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane
SMILESCCC(C)=CB(c1cccc(C(C)C)c1)c1cccc(C(C)C)c1
InChIInChI=1S/C23H31B/c1-7-19(6)16-24(22-12-8-10-20(14-22)17(2)3)23-13-9-11-21(15-23)18(4)5/h8-18H,7H2,1-6H3
InChIKeyOLOANDZOYYBDLX-UHFFFAOYSA-N
MW318.31 g/mol
LogP5.44
Rot. Bonds6

About 2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane

2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane (PubChem CID 67927804) has the molecular formula C23H31B and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane.

Molecular Properties

Compound Name2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane
PubChem CID67927804
Molecular FormulaC23H31B
Molecular Weight318.31 g/mol
Exact Mass318.25
IUPAC Name2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane
SMILESCCC(C)=CB(c1cccc(C(C)C)c1)c1cccc(C(C)C)c1
InChIInChI=1S/C23H31B/c1-7-19(6)16-24(22-12-8-10-20(14-22)17(2)3)23-13-9-11-21(15-23)18(4)5/h8-18H,7H2,1-6H3
InChIKeyOLOANDZOYYBDLX-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.31
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane?
The IUPAC name of 2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane (CID 67927804) is 2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane.
What is the SMILES notation for 2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane?
The canonical SMILES for 2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane is CCC(C)=CB(c1cccc(C(C)C)c1)c1cccc(C(C)C)c1.
What is the InChIKey of 2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane?
The InChIKey is OLOANDZOYYBDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31B/c1-7-19(6)16-24(22-12-8-10-20(14-22)17(2)3)23-13-9-11-21(15-23)18(4)5/h8-18H,7H2,1-6H3.
What are the key properties of 2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane?
2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane has a molecular weight of 318.31 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-1-enyl-bis(3-propan-2-ylphenyl)borane is sourced from PubChem (CID 67927804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).