CID 170585298

C25H24BO3S — CID 170585298

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(-c2ccc3sc4ccccc4c(=O)c3c2)cc1
InChIInChI=1S/C25H24BO3S/c1-24(2,28)25(3,4)29-26-18-12-9-16(10-13-18)17-11-14-22-20(15-17)23(27)19-7-5-6-8-21(19)30-22/h5-15,28H,1-4H3
InChIKeyYNASIKRRFOOZPV-UHFFFAOYSA-N
MW415.34 g/mol
LogP4.89
Rot. Bonds5

About CID 170585298

CID 170585298 (PubChem CID 170585298) has the molecular formula C25H24BO3S and a molecular weight of 415.34 g/mol.

Molecular Properties

Compound NameCID 170585298
PubChem CID170585298
Molecular FormulaC25H24BO3S
Molecular Weight415.34 g/mol
Exact Mass415.15
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(-c2ccc3sc4ccccc4c(=O)c3c2)cc1
InChIInChI=1S/C25H24BO3S/c1-24(2,28)25(3,4)29-26-18-12-9-16(10-13-18)17-11-14-22-20(15-17)23(27)19-7-5-6-8-21(19)30-22/h5-15,28H,1-4H3
InChIKeyYNASIKRRFOOZPV-UHFFFAOYSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
CID 123879199
CID 174040340
CID 174040340
CID 152975097
CID 152975097
2-tert-butylthioxanthen-9-one
CID 15593710
2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
CID 144622663
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
CID 175634798
CID 175634798
CID 174363159
CID 174363159
2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one
CID 25011558
CID 140759310
CID 140759310
2-bromo-7-phenylthioxanthen-9-one
CID 123137766
dimethyl-[3-(9-oxothioxanthen-2-yl)phenyl]sulfanium;trifluoromethanesulfonate
CID 172972765

Frequently Asked Questions

What is the IUPAC name of CID 170585298?
The IUPAC name of CID 170585298 (CID 170585298) is not available.
What is the SMILES notation for CID 170585298?
The canonical SMILES for CID 170585298 is CC(C)(O)C(C)(C)O[B]c1ccc(-c2ccc3sc4ccccc4c(=O)c3c2)cc1.
What is the InChIKey of CID 170585298?
The InChIKey is YNASIKRRFOOZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BO3S/c1-24(2,28)25(3,4)29-26-18-12-9-16(10-13-18)17-11-14-22-20(15-17)23(27)19-7-5-6-8-21(19)30-22/h5-15,28H,1-4H3.
What are the key properties of CID 170585298?
CID 170585298 has a molecular weight of 415.34 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170585298 is sourced from PubChem (CID 170585298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).