CID 163539303

C24H22BBrN7O2S — CID 163539303

IUPAC—
SMILESCc1noc(C)c1-c1ccc2c(Br)c[nH]c2n1.Cc1noc(C)c1-c1ccc2cc[nH]c2n1.[B]=NS
InChIInChI=1S/C12H10BrN3O.C12H11N3O.BHNS/c1-6-11(7(2)17-16-6)10-4-3-8-9(13)5-14-12(8)15-10;1-7-11(8(2)16-15-7)10-4-3-9-5-6-13-12(9)14-10;1-2-3/h3-5H,1-2H3,(H,14,15);3-6H,1-2H3,(H,13,14);3H
InChIKeyQNNLVBVCFBTKBG-UHFFFAOYSA-N
MW563.27 g/mol
LogP6.62
Rot. Bonds2

About CID 163539303

CID 163539303 (PubChem CID 163539303) has the molecular formula C24H22BBrN7O2S and a molecular weight of 563.27 g/mol.

Molecular Properties

Compound NameCID 163539303
PubChem CID163539303
Molecular FormulaC24H22BBrN7O2S
Molecular Weight563.27 g/mol
Exact Mass562.08
IUPAC Name—
SMILESCc1noc(C)c1-c1ccc2c(Br)c[nH]c2n1.Cc1noc(C)c1-c1ccc2cc[nH]c2n1.[B]=NS
InChIInChI=1S/C12H10BrN3O.C12H11N3O.BHNS/c1-6-11(7(2)17-16-6)10-4-3-8-9(13)5-14-12(8)15-10;1-7-11(8(2)16-15-7)10-4-3-9-5-6-13-12(9)14-10;1-2-3/h3-5H,1-2H3,(H,14,15);3-6H,1-2H3,(H,13,14);3H
InChIKeyQNNLVBVCFBTKBG-UHFFFAOYSA-N
XLogP6.62
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.27
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163539303?
The IUPAC name of CID 163539303 (CID 163539303) is not available.
What is the SMILES notation for CID 163539303?
The canonical SMILES for CID 163539303 is Cc1noc(C)c1-c1ccc2c(Br)c[nH]c2n1.Cc1noc(C)c1-c1ccc2cc[nH]c2n1.[B]=NS.
What is the InChIKey of CID 163539303?
The InChIKey is QNNLVBVCFBTKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O.C12H11N3O.BHNS/c1-6-11(7(2)17-16-6)10-4-3-8-9(13)5-14-12(8)15-10;1-7-11(8(2)16-15-7)10-4-3-9-5-6-13-12(9)14-10;1-2-3/h3-5H,1-2H3,(H,14,15);3-6H,1-2H3,(H,13,14);3H.
What are the key properties of CID 163539303?
CID 163539303 has a molecular weight of 563.27 g/mol, XLogP of 6.62, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163539303 is sourced from PubChem (CID 163539303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).