CID 158059021

C24H15BBr4N7S — CID 158059021

IUPAC—
SMILESNc1c(Br)cc(Br)c2nc3cc(Br)ccc3nc12.Nc1cccc2nc3cc(Br)ccc3nc12.[B]=NS
InChIInChI=1S/C12H6Br3N3.C12H8BrN3.BHNS/c13-5-1-2-8-9(3-5)18-11-7(15)4-6(14)10(16)12(11)17-8;13-7-4-5-9-11(6-7)15-10-3-1-2-8(14)12(10)16-9;1-2-3/h1-4H,16H2;1-6H,14H2;3H
InChIKeyXRKCDNQYXBKRNF-UHFFFAOYSA-N
MW763.93 g/mol
LogP7.96
Rot. Bonds

About CID 158059021

CID 158059021 (PubChem CID 158059021) has the molecular formula C24H15BBr4N7S and a molecular weight of 763.93 g/mol.

Molecular Properties

Compound NameCID 158059021
PubChem CID158059021
Molecular FormulaC24H15BBr4N7S
Molecular Weight763.93 g/mol
Exact Mass759.79
IUPAC Name—
SMILESNc1c(Br)cc(Br)c2nc3cc(Br)ccc3nc12.Nc1cccc2nc3cc(Br)ccc3nc12.[B]=NS
InChIInChI=1S/C12H6Br3N3.C12H8BrN3.BHNS/c13-5-1-2-8-9(3-5)18-11-7(15)4-6(14)10(16)12(11)17-8;13-7-4-5-9-11(6-7)15-10-3-1-2-8(14)12(10)16-9;1-2-3/h1-4H,16H2;1-6H,14H2;3H
InChIKeyXRKCDNQYXBKRNF-UHFFFAOYSA-N
XLogP7.96
TPSA115.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.93
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158059021?
The IUPAC name of CID 158059021 (CID 158059021) is not available.
What is the SMILES notation for CID 158059021?
The canonical SMILES for CID 158059021 is Nc1c(Br)cc(Br)c2nc3cc(Br)ccc3nc12.Nc1cccc2nc3cc(Br)ccc3nc12.[B]=NS.
What is the InChIKey of CID 158059021?
The InChIKey is XRKCDNQYXBKRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br3N3.C12H8BrN3.BHNS/c13-5-1-2-8-9(3-5)18-11-7(15)4-6(14)10(16)12(11)17-8;13-7-4-5-9-11(6-7)15-10-3-1-2-8(14)12(10)16-9;1-2-3/h1-4H,16H2;1-6H,14H2;3H.
What are the key properties of CID 158059021?
CID 158059021 has a molecular weight of 763.93 g/mol, XLogP of 7.96, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158059021 is sourced from PubChem (CID 158059021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).