CID 174013972

C25H23BNO3S — CID 174013972

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2oc3cc4nc(-c5ccccc5)sc4cc3c12
InChIInChI=1S/C25H23BNO3S/c1-24(2,28)25(3,4)30-26-17-11-8-12-19-22(17)16-13-21-18(14-20(16)29-19)27-23(31-21)15-9-6-5-7-10-15/h5-14,28H,1-4H3
InChIKeyXPJHAAPURZEMNA-UHFFFAOYSA-N
MW428.34 g/mol
LogP5.67
Rot. Bonds5

About CID 174013972

CID 174013972 (PubChem CID 174013972) has the molecular formula C25H23BNO3S and a molecular weight of 428.34 g/mol.

Molecular Properties

Compound NameCID 174013972
PubChem CID174013972
Molecular FormulaC25H23BNO3S
Molecular Weight428.34 g/mol
Exact Mass428.15
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2oc3cc4nc(-c5ccccc5)sc4cc3c12
InChIInChI=1S/C25H23BNO3S/c1-24(2,28)25(3,4)30-26-17-11-8-12-19-22(17)16-13-21-18(14-20(16)29-19)27-23(31-21)15-9-6-5-7-10-15/h5-14,28H,1-4H3
InChIKeyXPJHAAPURZEMNA-UHFFFAOYSA-N
XLogP5.67
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.34
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174013847
CID 174013847
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167129045
CID 174013969
CID 174013969
2-phenyl-5-[4-phenyl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167129217
2-naphthalen-2-yl-5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 167127873
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167127130
CID 175634798
CID 175634798
CID 174073074
CID 174073074
N,2-diphenyl-4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-7-yl)-N-(4-phenylphenyl)aniline
CID 167127386
2-phenyl-5-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167128538
CID 140706912
CID 140706912
CID 174363159
CID 174363159

Frequently Asked Questions

What is the IUPAC name of CID 174013972?
The IUPAC name of CID 174013972 (CID 174013972) is not available.
What is the SMILES notation for CID 174013972?
The canonical SMILES for CID 174013972 is CC(C)(O)C(C)(C)O[B]c1cccc2oc3cc4nc(-c5ccccc5)sc4cc3c12.
What is the InChIKey of CID 174013972?
The InChIKey is XPJHAAPURZEMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BNO3S/c1-24(2,28)25(3,4)30-26-17-11-8-12-19-22(17)16-13-21-18(14-20(16)29-19)27-23(31-21)15-9-6-5-7-10-15/h5-14,28H,1-4H3.
What are the key properties of CID 174013972?
CID 174013972 has a molecular weight of 428.34 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174013972 is sourced from PubChem (CID 174013972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).