CID 152860476

C32H28BO3 — CID 152860476

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1c2ccccc2c(-c2ccc3oc4ccccc4c3c2)c2ccccc12
InChIInChI=1S/C32H28BO3/c1-31(2,34)32(3,4)36-33-30-24-14-7-5-12-22(24)29(23-13-6-8-15-25(23)30)20-17-18-28-26(19-20)21-11-9-10-16-27(21)35-28/h5-19,34H,1-4H3
InChIKeyLSPWYGZLEOJQQW-UHFFFAOYSA-N
MW471.39 g/mol
LogP7.37
Rot. Bonds5

About CID 152860476

CID 152860476 (PubChem CID 152860476) has the molecular formula C32H28BO3 and a molecular weight of 471.39 g/mol.

Molecular Properties

Compound NameCID 152860476
PubChem CID152860476
Molecular FormulaC32H28BO3
Molecular Weight471.39 g/mol
Exact Mass471.21
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1c2ccccc2c(-c2ccc3oc4ccccc4c3c2)c2ccccc12
InChIInChI=1S/C32H28BO3/c1-31(2,34)32(3,4)36-33-30-24-14-7-5-12-22(24)29(23-13-6-8-15-25(23)30)20-17-18-28-26(19-20)21-11-9-10-16-27(21)35-28/h5-19,34H,1-4H3
InChIKeyLSPWYGZLEOJQQW-UHFFFAOYSA-N
XLogP7.37
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
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CID 174073074
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5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene
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Frequently Asked Questions

What is the IUPAC name of CID 152860476?
The IUPAC name of CID 152860476 (CID 152860476) is not available.
What is the SMILES notation for CID 152860476?
The canonical SMILES for CID 152860476 is CC(C)(O)C(C)(C)O[B]c1c2ccccc2c(-c2ccc3oc4ccccc4c3c2)c2ccccc12.
What is the InChIKey of CID 152860476?
The InChIKey is LSPWYGZLEOJQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BO3/c1-31(2,34)32(3,4)36-33-30-24-14-7-5-12-22(24)29(23-13-6-8-15-25(23)30)20-17-18-28-26(19-20)21-11-9-10-16-27(21)35-28/h5-19,34H,1-4H3.
What are the key properties of CID 152860476?
CID 152860476 has a molecular weight of 471.39 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152860476 is sourced from PubChem (CID 152860476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).