CID 158580083

C34H58B3BrN2O8 — CID 158580083

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CC(C)(O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(O)c1cncc(Br)c1.[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BNO3.C8H10BrNO.C6H12B2O2.C6H14O2/c1-12(2,17)10-7-11(9-16-8-10)15-18-13(3,4)14(5,6)19-15;1-8(2,11)6-3-7(9)5-10-4-6;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8/h7-9,17H,1-6H3;3-5,11H,1-2H3;1-4H3;7-8H,1-4H3
InChIKeyBVFLTYLMYPMGFU-UHFFFAOYSA-N
MW735.18 g/mol
LogP4.95
Rot. Bonds4

About CID 158580083

CID 158580083 (PubChem CID 158580083) has the molecular formula C34H58B3BrN2O8 and a molecular weight of 735.18 g/mol.

Molecular Properties

Compound NameCID 158580083
PubChem CID158580083
Molecular FormulaC34H58B3BrN2O8
Molecular Weight735.18 g/mol
Exact Mass734.37
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CC(C)(O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(O)c1cncc(Br)c1.[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BNO3.C8H10BrNO.C6H12B2O2.C6H14O2/c1-12(2,17)10-7-11(9-16-8-10)15-18-13(3,4)14(5,6)19-15;1-8(2,11)6-3-7(9)5-10-4-6;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8/h7-9,17H,1-6H3;3-5,11H,1-2H3;1-4H3;7-8H,1-4H3
InChIKeyBVFLTYLMYPMGFU-UHFFFAOYSA-N
XLogP4.95
TPSA143.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.18
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 158580083?
The IUPAC name of CID 158580083 (CID 158580083) is not available.
What is the SMILES notation for CID 158580083?
The canonical SMILES for CID 158580083 is CC(C)(O)C(C)(C)O.CC(C)(O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(O)c1cncc(Br)c1.[B]B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of CID 158580083?
The InChIKey is BVFLTYLMYPMGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO3.C8H10BrNO.C6H12B2O2.C6H14O2/c1-12(2,17)10-7-11(9-16-8-10)15-18-13(3,4)14(5,6)19-15;1-8(2,11)6-3-7(9)5-10-4-6;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8/h7-9,17H,1-6H3;3-5,11H,1-2H3;1-4H3;7-8H,1-4H3.
What are the key properties of CID 158580083?
CID 158580083 has a molecular weight of 735.18 g/mol, XLogP of 4.95, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158580083 is sourced from PubChem (CID 158580083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).