CID 159294734

C27H16BBr3N7O6S — CID 159294734

IUPAC—
SMILESO=[N+]([O-])c1cc(Br)cc2cc(Br)cnc12.O=[N+]([O-])c1cccc2cc(Br)cnc12.O=[N+]([O-])c1cccc2cccnc12.[B]=NS
InChIInChI=1S/C9H4Br2N2O2.C9H5BrN2O2.C9H6N2O2.BHNS/c10-6-1-5-2-7(11)4-12-9(5)8(3-6)13(14)15;10-7-4-6-2-1-3-8(12(13)14)9(6)11-5-7;12-11(13)8-5-1-3-7-4-2-6-10-9(7)8;1-2-3/h1-4H;1-5H;1-6H;3H
InChIKeyBYTMSYWUDMTBLM-UHFFFAOYSA-N
MW817.06 g/mol
LogP8.90
Rot. Bonds3

About CID 159294734

CID 159294734 (PubChem CID 159294734) has the molecular formula C27H16BBr3N7O6S and a molecular weight of 817.06 g/mol.

Molecular Properties

Compound NameCID 159294734
PubChem CID159294734
Molecular FormulaC27H16BBr3N7O6S
Molecular Weight817.06 g/mol
Exact Mass813.85
IUPAC Name—
SMILESO=[N+]([O-])c1cc(Br)cc2cc(Br)cnc12.O=[N+]([O-])c1cccc2cc(Br)cnc12.O=[N+]([O-])c1cccc2cccnc12.[B]=NS
InChIInChI=1S/C9H4Br2N2O2.C9H5BrN2O2.C9H6N2O2.BHNS/c10-6-1-5-2-7(11)4-12-9(5)8(3-6)13(14)15;10-7-4-6-2-1-3-8(12(13)14)9(6)11-5-7;12-11(13)8-5-1-3-7-4-2-6-10-9(7)8;1-2-3/h1-4H;1-5H;1-6H;3H
InChIKeyBYTMSYWUDMTBLM-UHFFFAOYSA-N
XLogP8.90
TPSA180.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.06
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 159294734?
The IUPAC name of CID 159294734 (CID 159294734) is not available.
What is the SMILES notation for CID 159294734?
The canonical SMILES for CID 159294734 is O=[N+]([O-])c1cc(Br)cc2cc(Br)cnc12.O=[N+]([O-])c1cccc2cc(Br)cnc12.O=[N+]([O-])c1cccc2cccnc12.[B]=NS.
What is the InChIKey of CID 159294734?
The InChIKey is BYTMSYWUDMTBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2N2O2.C9H5BrN2O2.C9H6N2O2.BHNS/c10-6-1-5-2-7(11)4-12-9(5)8(3-6)13(14)15;10-7-4-6-2-1-3-8(12(13)14)9(6)11-5-7;12-11(13)8-5-1-3-7-4-2-6-10-9(7)8;1-2-3/h1-4H;1-5H;1-6H;3H.
What are the key properties of CID 159294734?
CID 159294734 has a molecular weight of 817.06 g/mol, XLogP of 8.90, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159294734 is sourced from PubChem (CID 159294734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).