CID 158241218

C26H24BNO3P4 — CID 158241218

IUPAC—
SMILESO=C1c2ccccc2C(c2ccc(O)cc2)(c2ccc(O)cc2)N1c1ccccc1.[B]P(P)PP
InChIInChI=1S/C26H19NO3.BH5P4/c28-21-14-10-18(11-15-21)26(19-12-16-22(29)17-13-19)24-9-5-4-8-23(24)25(30)27(26)20-6-2-1-3-7-20;1-5(3)4-2/h1-17,28-29H;4H,2-3H2
InChIKeyOTGWWVIAJDFPJY-UHFFFAOYSA-N
MW533.19 g/mol
LogP6.78
Rot. Bonds4

About CID 158241218

CID 158241218 (PubChem CID 158241218) has the molecular formula C26H24BNO3P4 and a molecular weight of 533.19 g/mol.

Molecular Properties

Compound NameCID 158241218
PubChem CID158241218
Molecular FormulaC26H24BNO3P4
Molecular Weight533.19 g/mol
Exact Mass533.08
IUPAC Name—
SMILESO=C1c2ccccc2C(c2ccc(O)cc2)(c2ccc(O)cc2)N1c1ccccc1.[B]P(P)PP
InChIInChI=1S/C26H19NO3.BH5P4/c28-21-14-10-18(11-15-21)26(19-12-16-22(29)17-13-19)24-9-5-4-8-23(24)25(30)27(26)20-6-2-1-3-7-20;1-5(3)4-2/h1-17,28-29H;4H,2-3H2
InChIKeyOTGWWVIAJDFPJY-UHFFFAOYSA-N
XLogP6.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.19
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158241218?
The IUPAC name of CID 158241218 (CID 158241218) is not available.
What is the SMILES notation for CID 158241218?
The canonical SMILES for CID 158241218 is O=C1c2ccccc2C(c2ccc(O)cc2)(c2ccc(O)cc2)N1c1ccccc1.[B]P(P)PP.
What is the InChIKey of CID 158241218?
The InChIKey is OTGWWVIAJDFPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO3.BH5P4/c28-21-14-10-18(11-15-21)26(19-12-16-22(29)17-13-19)24-9-5-4-8-23(24)25(30)27(26)20-6-2-1-3-7-20;1-5(3)4-2/h1-17,28-29H;4H,2-3H2.
What are the key properties of CID 158241218?
CID 158241218 has a molecular weight of 533.19 g/mol, XLogP of 6.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158241218 is sourced from PubChem (CID 158241218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).