CID 158526623

C48H65B3BrN2O6 — CID 158526623

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.CC1(C)c2ccccc2Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC1(C)c2ccccc2Nc2ccc(Br)cc21
InChIInChI=1S/C21H26BNO2.C15H14BrN.C12H25B2O4/c1-19(2)15-9-7-8-10-17(15)23-18-12-11-14(13-16(18)19)22-24-20(3,4)21(5,6)25-22;1-15(2)11-5-3-4-6-13(11)17-14-8-7-10(16)9-12(14)15;1-9(2,15)10(3,4)16-13-14-17-11(5,6)12(7,8)18-14/h7-13,23H,1-6H3;3-9,17H,1-2H3;15H,1-8H3
InChIKeyIJOHCAOLTQCGJU-UHFFFAOYSA-N
MW878.40 g/mol
LogP10.96
Rot. Bonds5

About CID 158526623

CID 158526623 (PubChem CID 158526623) has the molecular formula C48H65B3BrN2O6 and a molecular weight of 878.40 g/mol.

Molecular Properties

Compound NameCID 158526623
PubChem CID158526623
Molecular FormulaC48H65B3BrN2O6
Molecular Weight878.40 g/mol
Exact Mass877.43
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.CC1(C)c2ccccc2Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC1(C)c2ccccc2Nc2ccc(Br)cc21
InChIInChI=1S/C21H26BNO2.C15H14BrN.C12H25B2O4/c1-19(2)15-9-7-8-10-17(15)23-18-12-11-14(13-16(18)19)22-24-20(3,4)21(5,6)25-22;1-15(2)11-5-3-4-6-13(11)17-14-8-7-10(16)9-12(14)15;1-9(2,15)10(3,4)16-13-14-17-11(5,6)12(7,8)18-14/h7-13,23H,1-6H3;3-9,17H,1-2H3;15H,1-8H3
InChIKeyIJOHCAOLTQCGJU-UHFFFAOYSA-N
XLogP10.96
TPSA90.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.40
LogP ≤ 510.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 158526623?
The IUPAC name of CID 158526623 (CID 158526623) is not available.
What is the SMILES notation for CID 158526623?
The canonical SMILES for CID 158526623 is CC(C)(O)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.CC1(C)c2ccccc2Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC1(C)c2ccccc2Nc2ccc(Br)cc21.
What is the InChIKey of CID 158526623?
The InChIKey is IJOHCAOLTQCGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BNO2.C15H14BrN.C12H25B2O4/c1-19(2)15-9-7-8-10-17(15)23-18-12-11-14(13-16(18)19)22-24-20(3,4)21(5,6)25-22;1-15(2)11-5-3-4-6-13(11)17-14-8-7-10(16)9-12(14)15;1-9(2,15)10(3,4)16-13-14-17-11(5,6)12(7,8)18-14/h7-13,23H,1-6H3;3-9,17H,1-2H3;15H,1-8H3.
What are the key properties of CID 158526623?
CID 158526623 has a molecular weight of 878.40 g/mol, XLogP of 10.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158526623 is sourced from PubChem (CID 158526623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).