CID 159204325

C58H43AgBBr3F16N12O10S4 — CID 159204325

IUPAC—
SMILESC.C.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(Br)Br)c3c2)c1=O.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C=O)c3c2)c1=O.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(CBr)c3c2)c1=O.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(CO)c3c2)c1=O.F[Ag]F.F[B]F
InChIInChI=1S/C14H8Br2F3N3O2S.C14H9BrF3N3O2S.C14H10F3N3O3S.C14H8F3N3O3S.2CH4.Ag.BF2.2FH/c1-21-9(14(17,18)19)5-10(23)22(13(21)24)6-2-3-8-7(4-6)11(12(15)16)20-25-8;1-20-11(14(16,17)18)5-12(22)21(13(20)23)7-2-3-10-8(4-7)9(6-15)19-24-10;2*1-19-11(14(15,16)17)5-12(22)20(13(19)23)7-2-3-10-8(4-7)9(6-21)18-24-10;;;;2-1-3;;/h2-5,12H,1H3;2-5H,6H2,1H3;2-5,21H,6H2,1H3;2-6H,1H3;2*1H4;;;2*1H/q;;;;;;+2;;;/p-2
InChIKeyVLCVHQWECUAZPL-UHFFFAOYSA-L
MW1858.68 g/mol
LogP13.22
Rot. Bonds8

About CID 159204325

CID 159204325 (PubChem CID 159204325) has the molecular formula C58H43AgBBr3F16N12O10S4 and a molecular weight of 1858.68 g/mol.

Molecular Properties

Compound NameCID 159204325
PubChem CID159204325
Molecular FormulaC58H43AgBBr3F16N12O10S4
Molecular Weight1858.68 g/mol
Exact Mass1853.85
IUPAC Name—
SMILESC.C.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(Br)Br)c3c2)c1=O.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C=O)c3c2)c1=O.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(CBr)c3c2)c1=O.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(CO)c3c2)c1=O.F[Ag]F.F[B]F
InChIInChI=1S/C14H8Br2F3N3O2S.C14H9BrF3N3O2S.C14H10F3N3O3S.C14H8F3N3O3S.2CH4.Ag.BF2.2FH/c1-21-9(14(17,18)19)5-10(23)22(13(21)24)6-2-3-8-7(4-6)11(12(15)16)20-25-8;1-20-11(14(16,17)18)5-12(22)21(13(20)23)7-2-3-10-8(4-7)9(6-15)19-24-10;2*1-19-11(14(15,16)17)5-12(22)20(13(19)23)7-2-3-10-8(4-7)9(6-21)18-24-10;;;;2-1-3;;/h2-5,12H,1H3;2-5H,6H2,1H3;2-5,21H,6H2,1H3;2-6H,1H3;2*1H4;;;2*1H/q;;;;;;+2;;;/p-2
InChIKeyVLCVHQWECUAZPL-UHFFFAOYSA-L
XLogP13.22
TPSA264.86 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds8
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.68
LogP ≤ 513.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze CID 159204325 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159204325?
The IUPAC name of CID 159204325 (CID 159204325) is not available.
What is the SMILES notation for CID 159204325?
The canonical SMILES for CID 159204325 is C.C.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(Br)Br)c3c2)c1=O.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C=O)c3c2)c1=O.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(CBr)c3c2)c1=O.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(CO)c3c2)c1=O.F[Ag]F.F[B]F.
What is the InChIKey of CID 159204325?
The InChIKey is VLCVHQWECUAZPL-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H8Br2F3N3O2S.C14H9BrF3N3O2S.C14H10F3N3O3S.C14H8F3N3O3S.2CH4.Ag.BF2.2FH/c1-21-9(14(17,18)19)5-10(23)22(13(21)24)6-2-3-8-7(4-6)11(12(15)16)20-25-8;1-20-11(14(16,17)18)5-12(22)21(13(20)23)7-2-3-10-8(4-7)9(6-15)19-24-10;2*1-19-11(14(15,16)17)5-12(22)20(13(19)23)7-2-3-10-8(4-7)9(6-21)18-24-10;;;;2-1-3;;/h2-5,12H,1H3;2-5H,6H2,1H3;2-5,21H,6H2,1H3;2-6H,1H3;2*1H4;;;2*1H/q;;;;;;+2;;;/p-2.
What are the key properties of CID 159204325?
CID 159204325 has a molecular weight of 1858.68 g/mol, XLogP of 13.22, 8 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159204325 is sourced from PubChem (CID 159204325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).