CID 159253923

C24H33BBrF2N2O2 — CID 159253923

IUPAC—
SMILESC=C(C)[B]OC(C)(C)C(C)(C)O.C=C(C)c1cc(F)ccc1N.Nc1ccc(F)cc1Br
InChIInChI=1S/C9H18BO2.C9H10FN.C6H5BrFN/c1-7(2)10-12-9(5,6)8(3,4)11;1-6(2)8-5-7(10)3-4-9(8)11;7-5-3-4(8)1-2-6(5)9/h11H,1H2,2-6H3;3-5H,1,11H2,2H3;1-3H,9H2
InChIKeyGRWRXDFNNHUHJS-UHFFFAOYSA-N
MW510.25 g/mol
LogP6.32
Rot. Bonds5

About CID 159253923

CID 159253923 (PubChem CID 159253923) has the molecular formula C24H33BBrF2N2O2 and a molecular weight of 510.25 g/mol.

Molecular Properties

Compound NameCID 159253923
PubChem CID159253923
Molecular FormulaC24H33BBrF2N2O2
Molecular Weight510.25 g/mol
Exact Mass509.18
IUPAC Name—
SMILESC=C(C)[B]OC(C)(C)C(C)(C)O.C=C(C)c1cc(F)ccc1N.Nc1ccc(F)cc1Br
InChIInChI=1S/C9H18BO2.C9H10FN.C6H5BrFN/c1-7(2)10-12-9(5,6)8(3,4)11;1-6(2)8-5-7(10)3-4-9(8)11;7-5-3-4(8)1-2-6(5)9/h11H,1H2,2-6H3;3-5H,1,11H2,2H3;1-3H,9H2
InChIKeyGRWRXDFNNHUHJS-UHFFFAOYSA-N
XLogP6.32
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.25
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159253923?
The IUPAC name of CID 159253923 (CID 159253923) is not available.
What is the SMILES notation for CID 159253923?
The canonical SMILES for CID 159253923 is C=C(C)[B]OC(C)(C)C(C)(C)O.C=C(C)c1cc(F)ccc1N.Nc1ccc(F)cc1Br.
What is the InChIKey of CID 159253923?
The InChIKey is GRWRXDFNNHUHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BO2.C9H10FN.C6H5BrFN/c1-7(2)10-12-9(5,6)8(3,4)11;1-6(2)8-5-7(10)3-4-9(8)11;7-5-3-4(8)1-2-6(5)9/h11H,1H2,2-6H3;3-5H,1,11H2,2H3;1-3H,9H2.
What are the key properties of CID 159253923?
CID 159253923 has a molecular weight of 510.25 g/mol, XLogP of 6.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159253923 is sourced from PubChem (CID 159253923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).