CID 147333414

C25H16B2OS — CID 147333414

IUPAC—
SMILES[B]c1ccc(/C=C(\c2ccc([B])cc2)c2ccc(-c3ccc(C=O)s3)cc2)cc1
InChIInChI=1S/C25H16B2OS/c26-21-9-1-17(2-10-21)15-24(19-7-11-22(27)12-8-19)18-3-5-20(6-4-18)25-14-13-23(16-28)29-25/h1-16H/b24-15-
InChIKeyPERVXSHNQDDGJC-IWIPYMOSSA-N
MW386.09 g/mol
LogP4.40
Rot. Bonds5

About CID 147333414

CID 147333414 (PubChem CID 147333414) has the molecular formula C25H16B2OS and a molecular weight of 386.09 g/mol.

Molecular Properties

Compound NameCID 147333414
PubChem CID147333414
Molecular FormulaC25H16B2OS
Molecular Weight386.09 g/mol
Exact Mass386.11
IUPAC Name—
SMILES[B]c1ccc(/C=C(\c2ccc([B])cc2)c2ccc(-c3ccc(C=O)s3)cc2)cc1
InChIInChI=1S/C25H16B2OS/c26-21-9-1-17(2-10-21)15-24(19-7-11-22(27)12-8-19)18-3-5-20(6-4-18)25-14-13-23(16-28)29-25/h1-16H/b24-15-
InChIKeyPERVXSHNQDDGJC-IWIPYMOSSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.09
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 147333414?
The IUPAC name of CID 147333414 (CID 147333414) is not available.
What is the SMILES notation for CID 147333414?
The canonical SMILES for CID 147333414 is [B]c1ccc(/C=C(\c2ccc([B])cc2)c2ccc(-c3ccc(C=O)s3)cc2)cc1.
What is the InChIKey of CID 147333414?
The InChIKey is PERVXSHNQDDGJC-IWIPYMOSSA-N. The full InChI is InChI=1S/C25H16B2OS/c26-21-9-1-17(2-10-21)15-24(19-7-11-22(27)12-8-19)18-3-5-20(6-4-18)25-14-13-23(16-28)29-25/h1-16H/b24-15-.
What are the key properties of CID 147333414?
CID 147333414 has a molecular weight of 386.09 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147333414 is sourced from PubChem (CID 147333414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).