CID 163443542

C24H20BBrF2N7O2S — CID 163443542

IUPAC—
SMILESCc1noc(C)c1-c1nc2[nH]cc(Br)c2cc1F.Cc1noc(C)c1-c1nc2[nH]ccc2cc1F.[B]=NS
InChIInChI=1S/C12H9BrFN3O.C12H10FN3O.BHNS/c1-5-10(6(2)18-17-5)11-9(14)3-7-8(13)4-15-12(7)16-11;1-6-10(7(2)17-16-6)11-9(13)5-8-3-4-14-12(8)15-11;1-2-3/h3-4H,1-2H3,(H,15,16);3-5H,1-2H3,(H,14,15);3H
InChIKeyXWGCQHYZXYLXLS-UHFFFAOYSA-N
MW599.25 g/mol
LogP6.89
Rot. Bonds2

About CID 163443542

CID 163443542 (PubChem CID 163443542) has the molecular formula C24H20BBrF2N7O2S and a molecular weight of 599.25 g/mol.

Molecular Properties

Compound NameCID 163443542
PubChem CID163443542
Molecular FormulaC24H20BBrF2N7O2S
Molecular Weight599.25 g/mol
Exact Mass598.06
IUPAC Name—
SMILESCc1noc(C)c1-c1nc2[nH]cc(Br)c2cc1F.Cc1noc(C)c1-c1nc2[nH]ccc2cc1F.[B]=NS
InChIInChI=1S/C12H9BrFN3O.C12H10FN3O.BHNS/c1-5-10(6(2)18-17-5)11-9(14)3-7-8(13)4-15-12(7)16-11;1-6-10(7(2)17-16-6)11-9(13)5-8-3-4-14-12(8)15-11;1-2-3/h3-4H,1-2H3,(H,15,16);3-5H,1-2H3,(H,14,15);3H
InChIKeyXWGCQHYZXYLXLS-UHFFFAOYSA-N
XLogP6.89
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.25
LogP ≤ 56.89
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 163443542?
The IUPAC name of CID 163443542 (CID 163443542) is not available.
What is the SMILES notation for CID 163443542?
The canonical SMILES for CID 163443542 is Cc1noc(C)c1-c1nc2[nH]cc(Br)c2cc1F.Cc1noc(C)c1-c1nc2[nH]ccc2cc1F.[B]=NS.
What is the InChIKey of CID 163443542?
The InChIKey is XWGCQHYZXYLXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O.C12H10FN3O.BHNS/c1-5-10(6(2)18-17-5)11-9(14)3-7-8(13)4-15-12(7)16-11;1-6-10(7(2)17-16-6)11-9(13)5-8-3-4-14-12(8)15-11;1-2-3/h3-4H,1-2H3,(H,15,16);3-5H,1-2H3,(H,14,15);3H.
What are the key properties of CID 163443542?
CID 163443542 has a molecular weight of 599.25 g/mol, XLogP of 6.89, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163443542 is sourced from PubChem (CID 163443542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).