CID 158394220

C30H29BIO4 — CID 158394220

IUPAC—
SMILESCC(=O)Cc1ccc(-c2ccccc2)cc1.CC(=O)Cc1ccc(I)cc1.O[B]Oc1ccccc1
InChIInChI=1S/C15H14O.C9H9IO.C6H6BO2/c1-12(16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;1-7(11)6-8-2-4-9(10)5-3-8;8-7-9-6-4-2-1-3-5-6/h2-10H,11H2,1H3;2-5H,6H2,1H3;1-5,8H
InChIKeyHTZQSBHYANDSPM-UHFFFAOYSA-N
MW591.27 g/mol
LogP6.50
Rot. Bonds7

About CID 158394220

CID 158394220 (PubChem CID 158394220) has the molecular formula C30H29BIO4 and a molecular weight of 591.27 g/mol.

Molecular Properties

Compound NameCID 158394220
PubChem CID158394220
Molecular FormulaC30H29BIO4
Molecular Weight591.27 g/mol
Exact Mass591.12
IUPAC Name—
SMILESCC(=O)Cc1ccc(-c2ccccc2)cc1.CC(=O)Cc1ccc(I)cc1.O[B]Oc1ccccc1
InChIInChI=1S/C15H14O.C9H9IO.C6H6BO2/c1-12(16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;1-7(11)6-8-2-4-9(10)5-3-8;8-7-9-6-4-2-1-3-5-6/h2-10H,11H2,1H3;2-5H,6H2,1H3;1-5,8H
InChIKeyHTZQSBHYANDSPM-UHFFFAOYSA-N
XLogP6.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.27
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 158394220 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;1-phenylpropan-2-one
CID 21430852
1-(4-methylphenyl)propan-2-one;toluene
CID 23164694
CID 159102329
CID 159102329
1-[4-[2-(4-iodophenyl)-2-oxoethoxy]phenyl]propan-2-one
CID 115496045
CID 158332419
CID 158332419
CID 174767827
CID 174767827
1-[4-(4-iodophenyl)phenoxy]propan-2-one
CID 60624034
CID 58447889
CID 58447889
2-(4-phenylphenyl)acetyl chloride
CID 11264727
calcium;hydride;2-(4-phenylphenyl)acetic acid
CID 174946649
formyl formate;1-phenylpropan-2-one
CID 174973991
(2,5-dioxopyrrolidin-1-yl) 2-(4-phenylphenyl)acetate
CID 19969059

Frequently Asked Questions

What is the IUPAC name of CID 158394220?
The IUPAC name of CID 158394220 (CID 158394220) is not available.
What is the SMILES notation for CID 158394220?
The canonical SMILES for CID 158394220 is CC(=O)Cc1ccc(-c2ccccc2)cc1.CC(=O)Cc1ccc(I)cc1.O[B]Oc1ccccc1.
What is the InChIKey of CID 158394220?
The InChIKey is HTZQSBHYANDSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O.C9H9IO.C6H6BO2/c1-12(16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;1-7(11)6-8-2-4-9(10)5-3-8;8-7-9-6-4-2-1-3-5-6/h2-10H,11H2,1H3;2-5H,6H2,1H3;1-5,8H.
What are the key properties of CID 158394220?
CID 158394220 has a molecular weight of 591.27 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158394220 is sourced from PubChem (CID 158394220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).