2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane

C24H18B2O4 — CID 87542870

IUPAC2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane
SMILESc1cc2cccc3c4c(B5OCCO5)c(B5OCCO5)cc5cccc(c(c1)c23)c54
InChIInChI=1S/C24H18B2O4/c1-4-15-5-2-9-19-21(15)17(7-1)18-8-3-6-16-14-20(25-27-10-11-28-25)24(23(19)22(16)18)26-29-12-13-30-26/h1-9,14H,10-13H2
InChIKeyDEFLFCNAZIQRKI-UHFFFAOYSA-N
MW392.03 g/mol
LogP3.22
Rot. Bonds2

About 2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane

2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane (PubChem CID 87542870) has the molecular formula C24H18B2O4 and a molecular weight of 392.03 g/mol. Its IUPAC name is 2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane
PubChem CID87542870
Molecular FormulaC24H18B2O4
Molecular Weight392.03 g/mol
Exact Mass392.14
IUPAC Name2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane
SMILESc1cc2cccc3c4c(B5OCCO5)c(B5OCCO5)cc5cccc(c(c1)c23)c54
InChIInChI=1S/C24H18B2O4/c1-4-15-5-2-9-19-21(15)17(7-1)18-8-3-6-16-14-20(25-27-10-11-28-25)24(23(19)22(16)18)26-29-12-13-30-26/h1-9,14H,10-13H2
InChIKeyDEFLFCNAZIQRKI-UHFFFAOYSA-N
XLogP3.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.03
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane 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-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane (CID 87542870) is 2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane is c1cc2cccc3c4c(B5OCCO5)c(B5OCCO5)cc5cccc(c(c1)c23)c54.
What is the InChIKey of 2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane?
The InChIKey is DEFLFCNAZIQRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18B2O4/c1-4-15-5-2-9-19-21(15)17(7-1)18-8-3-6-16-14-20(25-27-10-11-28-25)24(23(19)22(16)18)26-29-12-13-30-26/h1-9,14H,10-13H2.
What are the key properties of 2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane?
2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane has a molecular weight of 392.03 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 87542870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).