CID 158823304

C31H47B3Cl2IO6 — CID 158823304

IUPAC—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)O[B]OC1(C)C.Cc1ccc(Cl)cc1.Clc1ccc(I)cc1
InChIInChI=1S/C12H24B2O4.C7H7Cl.C6H12BO2.C6H4ClI/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-2-4-7(8)5-3-6;1-5(2)6(3,4)9-7-8-5;7-5-1-3-6(8)4-2-5/h1-8H3;2-5H,1H3;1-4H3;1-4H
InChIKeyNMSNCMYBXWTSOL-UHFFFAOYSA-N
MW745.96 g/mol
LogP8.97
Rot. Bonds1

About CID 158823304

CID 158823304 (PubChem CID 158823304) has the molecular formula C31H47B3Cl2IO6 and a molecular weight of 745.96 g/mol.

Molecular Properties

Compound NameCID 158823304
PubChem CID158823304
Molecular FormulaC31H47B3Cl2IO6
Molecular Weight745.96 g/mol
Exact Mass745.21
IUPAC Name—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)O[B]OC1(C)C.Cc1ccc(Cl)cc1.Clc1ccc(I)cc1
InChIInChI=1S/C12H24B2O4.C7H7Cl.C6H12BO2.C6H4ClI/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-2-4-7(8)5-3-6;1-5(2)6(3,4)9-7-8-5;7-5-1-3-6(8)4-2-5/h1-8H3;2-5H,1H3;1-4H3;1-4H
InChIKeyNMSNCMYBXWTSOL-UHFFFAOYSA-N
XLogP8.97
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.96
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 158823304 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158823304?
The IUPAC name of CID 158823304 (CID 158823304) is not available.
What is the SMILES notation for CID 158823304?
The canonical SMILES for CID 158823304 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)O[B]OC1(C)C.Cc1ccc(Cl)cc1.Clc1ccc(I)cc1.
What is the InChIKey of CID 158823304?
The InChIKey is NMSNCMYBXWTSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C7H7Cl.C6H12BO2.C6H4ClI/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-2-4-7(8)5-3-6;1-5(2)6(3,4)9-7-8-5;7-5-1-3-6(8)4-2-5/h1-8H3;2-5H,1H3;1-4H3;1-4H.
What are the key properties of CID 158823304?
CID 158823304 has a molecular weight of 745.96 g/mol, XLogP of 8.97, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158823304 is sourced from PubChem (CID 158823304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).