CID 159721077

C32H30BBrCl2IN4O2 — CID 159721077

IUPAC—
SMILESCC1(C)O[B]OC1(C)C.N#Cc1ccccc1Br.Nc1cccc(Cl)c1I.Nc1nc2cccc(Cl)c2c2ccccc12
InChIInChI=1S/C13H9ClN2.C7H4BrN.C6H12BO2.C6H5ClIN/c14-10-6-3-7-11-12(10)8-4-1-2-5-9(8)13(15)16-11;8-7-4-2-1-3-6(7)5-9;1-5(2)6(3,4)9-7-8-5;7-4-2-1-3-5(9)6(4)8/h1-7H,(H2,15,16);1-4H;1-4H3;1-3H,9H2
InChIKeyHSQAFDMTHWHKND-UHFFFAOYSA-N
MW791.14 g/mol
LogP9.60
Rot. Bonds

About CID 159721077

CID 159721077 (PubChem CID 159721077) has the molecular formula C32H30BBrCl2IN4O2 and a molecular weight of 791.14 g/mol.

Molecular Properties

Compound NameCID 159721077
PubChem CID159721077
Molecular FormulaC32H30BBrCl2IN4O2
Molecular Weight791.14 g/mol
Exact Mass789.01
IUPAC Name—
SMILESCC1(C)O[B]OC1(C)C.N#Cc1ccccc1Br.Nc1cccc(Cl)c1I.Nc1nc2cccc(Cl)c2c2ccccc12
InChIInChI=1S/C13H9ClN2.C7H4BrN.C6H12BO2.C6H5ClIN/c14-10-6-3-7-11-12(10)8-4-1-2-5-9(8)13(15)16-11;8-7-4-2-1-3-6(7)5-9;1-5(2)6(3,4)9-7-8-5;7-4-2-1-3-5(9)6(4)8/h1-7H,(H2,15,16);1-4H;1-4H3;1-3H,9H2
InChIKeyHSQAFDMTHWHKND-UHFFFAOYSA-N
XLogP9.60
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.14
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159721077?
The IUPAC name of CID 159721077 (CID 159721077) is not available.
What is the SMILES notation for CID 159721077?
The canonical SMILES for CID 159721077 is CC1(C)O[B]OC1(C)C.N#Cc1ccccc1Br.Nc1cccc(Cl)c1I.Nc1nc2cccc(Cl)c2c2ccccc12.
What is the InChIKey of CID 159721077?
The InChIKey is HSQAFDMTHWHKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2.C7H4BrN.C6H12BO2.C6H5ClIN/c14-10-6-3-7-11-12(10)8-4-1-2-5-9(8)13(15)16-11;8-7-4-2-1-3-6(7)5-9;1-5(2)6(3,4)9-7-8-5;7-4-2-1-3-5(9)6(4)8/h1-7H,(H2,15,16);1-4H;1-4H3;1-3H,9H2.
What are the key properties of CID 159721077?
CID 159721077 has a molecular weight of 791.14 g/mol, XLogP of 9.60, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159721077 is sourced from PubChem (CID 159721077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).