3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane

C21H26BCl — CID 88514879

IUPAC3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane
SMILESCC(C)c1cccc(B(CC=CCl)c2cccc(C(C)C)c2)c1
InChIInChI=1S/C21H26BCl/c1-16(2)18-8-5-10-20(14-18)22(12-7-13-23)21-11-6-9-19(15-21)17(3)4/h5-11,13-17H,12H2,1-4H3
InChIKeyUMXPRSFHDJUYNE-UHFFFAOYSA-N
MW324.70 g/mol
LogP5.29
Rot. Bonds6

About 3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane

3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane (PubChem CID 88514879) has the molecular formula C21H26BCl and a molecular weight of 324.70 g/mol. Its IUPAC name is 3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane.

Molecular Properties

Compound Name3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane
PubChem CID88514879
Molecular FormulaC21H26BCl
Molecular Weight324.70 g/mol
Exact Mass324.18
IUPAC Name3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane
SMILESCC(C)c1cccc(B(CC=CCl)c2cccc(C(C)C)c2)c1
InChIInChI=1S/C21H26BCl/c1-16(2)18-8-5-10-20(14-18)22(12-7-13-23)21-11-6-9-19(15-21)17(3)4/h5-11,13-17H,12H2,1-4H3
InChIKeyUMXPRSFHDJUYNE-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.70
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane?
The IUPAC name of 3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane (CID 88514879) is 3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane.
What is the SMILES notation for 3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane?
The canonical SMILES for 3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane is CC(C)c1cccc(B(CC=CCl)c2cccc(C(C)C)c2)c1.
What is the InChIKey of 3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane?
The InChIKey is UMXPRSFHDJUYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BCl/c1-16(2)18-8-5-10-20(14-18)22(12-7-13-23)21-11-6-9-19(15-21)17(3)4/h5-11,13-17H,12H2,1-4H3.
What are the key properties of 3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane?
3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane has a molecular weight of 324.70 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroprop-2-enyl-bis(3-propan-2-ylphenyl)borane is sourced from PubChem (CID 88514879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).