CID 159384351

C24H36B2BrN2O4 — CID 159384351

IUPAC—
SMILESCC1(C)O[B]OC1(C)C.Cc1ncccc1B1OC(C)(C)C(C)(C)O1.Cc1ncccc1Br
InChIInChI=1S/C12H18BNO2.C6H12BO2.C6H6BrN/c1-9-10(7-6-8-14-9)13-15-11(2,3)12(4,5)16-13;1-5(2)6(3,4)9-7-8-5;1-5-6(7)3-2-4-8-5/h6-8H,1-5H3;1-4H3;2-4H,1H3
InChIKeyUBKDYDIWTLTFCA-UHFFFAOYSA-N
MW518.09 g/mol
LogP4.97
Rot. Bonds1

About CID 159384351

CID 159384351 (PubChem CID 159384351) has the molecular formula C24H36B2BrN2O4 and a molecular weight of 518.09 g/mol.

Molecular Properties

Compound NameCID 159384351
PubChem CID159384351
Molecular FormulaC24H36B2BrN2O4
Molecular Weight518.09 g/mol
Exact Mass517.20
IUPAC Name—
SMILESCC1(C)O[B]OC1(C)C.Cc1ncccc1B1OC(C)(C)C(C)(C)O1.Cc1ncccc1Br
InChIInChI=1S/C12H18BNO2.C6H12BO2.C6H6BrN/c1-9-10(7-6-8-14-9)13-15-11(2,3)12(4,5)16-13;1-5(2)6(3,4)9-7-8-5;1-5-6(7)3-2-4-8-5/h6-8H,1-5H3;1-4H3;2-4H,1H3
InChIKeyUBKDYDIWTLTFCA-UHFFFAOYSA-N
XLogP4.97
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.09
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159384351?
The IUPAC name of CID 159384351 (CID 159384351) is not available.
What is the SMILES notation for CID 159384351?
The canonical SMILES for CID 159384351 is CC1(C)O[B]OC1(C)C.Cc1ncccc1B1OC(C)(C)C(C)(C)O1.Cc1ncccc1Br.
What is the InChIKey of CID 159384351?
The InChIKey is UBKDYDIWTLTFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO2.C6H12BO2.C6H6BrN/c1-9-10(7-6-8-14-9)13-15-11(2,3)12(4,5)16-13;1-5(2)6(3,4)9-7-8-5;1-5-6(7)3-2-4-8-5/h6-8H,1-5H3;1-4H3;2-4H,1H3.
What are the key properties of CID 159384351?
CID 159384351 has a molecular weight of 518.09 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159384351 is sourced from PubChem (CID 159384351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).