CID 159952686

C48H50B17BrF4N10O4 — CID 159952686

IUPAC—
SMILESCOc1cccc(F)c1CCc1c(F)cc(-c2cnc(C)nc2C)c2nncn12.COc1cccc(F)c1CCc1c(F)cc(Br)c2nncn12.Cc1ncc(B2OC(C)(C)C(C)(C)O2)c(C)n1.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C21H19F2N5O.C15H12BrF2N3O.C12H19BN2O2.B16/c1-12-16(10-24-13(2)26-12)15-9-18(23)19(28-11-25-27-21(15)28)8-7-14-17(22)5-4-6-20(14)29-3;1-22-14-4-2-3-11(17)9(14)5-6-13-12(18)7-10(16)15-20-19-8-21(13)15;1-8-10(7-14-9(2)15-8)13-16-11(3,4)12(5,6)17-13;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6/h4-6,9-11H,7-8H2,1-3H3;2-4,7-8H,5-6H2,1H3;7H,1-6H3;
InChIKeyZMFAQBRZDDDEBR-UHFFFAOYSA-N
MW1170.69 g/mol
LogP2.74
Rot. Bonds16

About CID 159952686

CID 159952686 (PubChem CID 159952686) has the molecular formula C48H50B17BrF4N10O4 and a molecular weight of 1170.69 g/mol.

Molecular Properties

Compound NameCID 159952686
PubChem CID159952686
Molecular FormulaC48H50B17BrF4N10O4
Molecular Weight1170.69 g/mol
Exact Mass1172.47
IUPAC Name—
SMILESCOc1cccc(F)c1CCc1c(F)cc(-c2cnc(C)nc2C)c2nncn12.COc1cccc(F)c1CCc1c(F)cc(Br)c2nncn12.Cc1ncc(B2OC(C)(C)C(C)(C)O2)c(C)n1.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C21H19F2N5O.C15H12BrF2N3O.C12H19BN2O2.B16/c1-12-16(10-24-13(2)26-12)15-9-18(23)19(28-11-25-27-21(15)28)8-7-14-17(22)5-4-6-20(14)29-3;1-22-14-4-2-3-11(17)9(14)5-6-13-12(18)7-10(16)15-20-19-8-21(13)15;1-8-10(7-14-9(2)15-8)13-16-11(3,4)12(5,6)17-13;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6/h4-6,9-11H,7-8H2,1-3H3;2-4,7-8H,5-6H2,1H3;7H,1-6H3;
InChIKeyZMFAQBRZDDDEBR-UHFFFAOYSA-N
XLogP2.74
TPSA148.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.69
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze CID 159952686 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 159952686?
The IUPAC name of CID 159952686 (CID 159952686) is not available.
What is the SMILES notation for CID 159952686?
The canonical SMILES for CID 159952686 is COc1cccc(F)c1CCc1c(F)cc(-c2cnc(C)nc2C)c2nncn12.COc1cccc(F)c1CCc1c(F)cc(Br)c2nncn12.Cc1ncc(B2OC(C)(C)C(C)(C)O2)c(C)n1.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159952686?
The InChIKey is ZMFAQBRZDDDEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O.C15H12BrF2N3O.C12H19BN2O2.B16/c1-12-16(10-24-13(2)26-12)15-9-18(23)19(28-11-25-27-21(15)28)8-7-14-17(22)5-4-6-20(14)29-3;1-22-14-4-2-3-11(17)9(14)5-6-13-12(18)7-10(16)15-20-19-8-21(13)15;1-8-10(7-14-9(2)15-8)13-16-11(3,4)12(5,6)17-13;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6/h4-6,9-11H,7-8H2,1-3H3;2-4,7-8H,5-6H2,1H3;7H,1-6H3;.
What are the key properties of CID 159952686?
CID 159952686 has a molecular weight of 1170.69 g/mol, XLogP of 2.74, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159952686 is sourced from PubChem (CID 159952686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).