CID 174071263

C34H30BO2 — CID 174071263

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cc2ccc(-c3cccc4ccccc34)cc2c2ccc3ccccc3c12
InChIInChI=1S/C34H30BO2/c1-33(2,36)34(3,4)37-35-31-21-25-17-16-24(27-15-9-12-22-10-5-7-13-26(22)27)20-30(25)29-19-18-23-11-6-8-14-28(23)32(29)31/h5-21,36H,1-4H3
InChIKeyPDWKAMDIGQVIBE-UHFFFAOYSA-N
MW481.42 g/mol
LogP7.78
Rot. Bonds5

About CID 174071263

CID 174071263 (PubChem CID 174071263) has the molecular formula C34H30BO2 and a molecular weight of 481.42 g/mol.

Molecular Properties

Compound NameCID 174071263
PubChem CID174071263
Molecular FormulaC34H30BO2
Molecular Weight481.42 g/mol
Exact Mass481.23
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cc2ccc(-c3cccc4ccccc34)cc2c2ccc3ccccc3c12
InChIInChI=1S/C34H30BO2/c1-33(2,36)34(3,4)37-35-31-21-25-17-16-24(27-15-9-12-22-10-5-7-13-26(22)27)20-30(25)29-19-18-23-11-6-8-14-28(23)32(29)31/h5-21,36H,1-4H3
InChIKeyPDWKAMDIGQVIBE-UHFFFAOYSA-N
XLogP7.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174071263?
The IUPAC name of CID 174071263 (CID 174071263) is not available.
What is the SMILES notation for CID 174071263?
The canonical SMILES for CID 174071263 is CC(C)(O)C(C)(C)O[B]c1cc2ccc(-c3cccc4ccccc34)cc2c2ccc3ccccc3c12.
What is the InChIKey of CID 174071263?
The InChIKey is PDWKAMDIGQVIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BO2/c1-33(2,36)34(3,4)37-35-31-21-25-17-16-24(27-15-9-12-22-10-5-7-13-26(22)27)20-30(25)29-19-18-23-11-6-8-14-28(23)32(29)31/h5-21,36H,1-4H3.
What are the key properties of CID 174071263?
CID 174071263 has a molecular weight of 481.42 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174071263 is sourced from PubChem (CID 174071263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).