CID 153340684

C36H32BO3 — CID 153340684

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(-c2ccccc2)c2oc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12
InChIInChI=1S/C36H32BO3/c1-35(2,38)36(3,4)40-37-31-21-20-28(25-16-10-6-11-17-25)34-32(31)30-23-27(24-14-8-5-9-15-24)22-29(33(30)39-34)26-18-12-7-13-19-26/h5-23,38H,1-4H3
InChIKeyBLISJPCXCKPDDW-UHFFFAOYSA-N
MW523.46 g/mol
LogP8.40
Rot. Bonds7

About CID 153340684

CID 153340684 (PubChem CID 153340684) has the molecular formula C36H32BO3 and a molecular weight of 523.46 g/mol.

Molecular Properties

Compound NameCID 153340684
PubChem CID153340684
Molecular FormulaC36H32BO3
Molecular Weight523.46 g/mol
Exact Mass523.24
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(-c2ccccc2)c2oc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12
InChIInChI=1S/C36H32BO3/c1-35(2,38)36(3,4)40-37-31-21-20-28(25-16-10-6-11-17-25)34-32(31)30-23-27(24-14-8-5-9-15-24)22-29(33(30)39-34)26-18-12-7-13-19-26/h5-23,38H,1-4H3
InChIKeyBLISJPCXCKPDDW-UHFFFAOYSA-N
XLogP8.40
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 163639190
CID 163639190
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CID 163684474
CID 163684474
2,4,6,8-tetraphenyldibenzofuran-1-ol
CID 101377817
CID 163639191
CID 163639191
4-methyl-2,6,8-triphenyldibenzofuran
CID 71273276
CID 146816800
CID 146816800
CID 174029780
CID 174029780
CID 158838449
CID 158838449
4,6-ditert-butyl-2,8-diphenyldibenzofuran-1-ol
CID 177242466
(4,6,8-triphenyldibenzofuran-1-yl)methanimine
CID 153340539
CID 147993953
CID 147993953

Frequently Asked Questions

What is the IUPAC name of CID 153340684?
The IUPAC name of CID 153340684 (CID 153340684) is not available.
What is the SMILES notation for CID 153340684?
The canonical SMILES for CID 153340684 is CC(C)(O)C(C)(C)O[B]c1ccc(-c2ccccc2)c2oc3c(-c4ccccc4)cc(-c4ccccc4)cc3c12.
What is the InChIKey of CID 153340684?
The InChIKey is BLISJPCXCKPDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32BO3/c1-35(2,38)36(3,4)40-37-31-21-20-28(25-16-10-6-11-17-25)34-32(31)30-23-27(24-14-8-5-9-15-24)22-29(33(30)39-34)26-18-12-7-13-19-26/h5-23,38H,1-4H3.
What are the key properties of CID 153340684?
CID 153340684 has a molecular weight of 523.46 g/mol, XLogP of 8.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153340684 is sourced from PubChem (CID 153340684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).