1-phenylborepine

C12H11B — CID 14957590

IUPAC1-phenylborepine
SMILESC1=CC=CB(c2ccccc2)C=C1
InChIInChI=1S/C12H11B/c1-2-7-11-13(10-6-1)12-8-4-3-5-9-12/h1-11H
InChIKeyXSHDTSPLLOQDCD-UHFFFAOYSA-N
MW166.03 g/mol
LogP2.15
Rot. Bonds1

About 1-phenylborepine

1-phenylborepine (PubChem CID 14957590) has the molecular formula C12H11B and a molecular weight of 166.03 g/mol. Its IUPAC name is 1-phenylborepine.

Molecular Properties

Compound Name1-phenylborepine
PubChem CID14957590
Molecular FormulaC12H11B
Molecular Weight166.03 g/mol
Exact Mass166.10
IUPAC Name1-phenylborepine
SMILESC1=CC=CB(c2ccccc2)C=C1
InChIInChI=1S/C12H11B/c1-2-7-11-13(10-6-1)12-8-4-3-5-9-12/h1-11H
InChIKeyXSHDTSPLLOQDCD-UHFFFAOYSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.03
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Benzene
CID 241
Phenylboronic Acid
CID 66827
Phenylmercuric Chloride
CID 7511
Diphenylmercury
CID 11488
Triphenylborane
CID 70400
Benzeneselenol
CID 69530
Benzene-D6
CID 71601
Diphenyl ditelluride
CID 100657
Phenyl mercuric bromide
CID 14509
Diphenylstannane
CID 70535
Phenyllithium
CID 53629015
Phenylselenol
CID 6327608

Frequently Asked Questions

What is the IUPAC name of 1-phenylborepine?
The IUPAC name of 1-phenylborepine (CID 14957590) is 1-phenylborepine.
What is the SMILES notation for 1-phenylborepine?
The canonical SMILES for 1-phenylborepine is C1=CC=CB(c2ccccc2)C=C1.
What is the InChIKey of 1-phenylborepine?
The InChIKey is XSHDTSPLLOQDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11B/c1-2-7-11-13(10-6-1)12-8-4-3-5-9-12/h1-11H.
What are the key properties of 1-phenylborepine?
1-phenylborepine has a molecular weight of 166.03 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylborepine is sourced from PubChem (CID 14957590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).