CID 161178848

C44H54BBrF14N10O6 — CID 161178848

IUPAC—
SMILESOB(O)c1ccc(OC(F)(F)F)cc1.[2H]C([2H])(n1cnnn1)C(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.[2H]C([2H])(n1cnnn1)C(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C22H14F7N5O2.C15H10BrF4N5O.C7H6BF3O3.12H2/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;;;;;;;;;;;;/h1-10,12,35H,11H2;1-6,8,26H,7H2;1-4,12-13H;12*1H/i11D2;7D2;;11*1+1D;1+1
InChIKeyUSEDVVBJZDOZQC-YYKXBEOESA-N
MW1202.83 g/mol
LogP10.60
Rot. Bonds14

About CID 161178848

CID 161178848 (PubChem CID 161178848) has the molecular formula C44H54BBrF14N10O6 and a molecular weight of 1202.83 g/mol.

Molecular Properties

Compound NameCID 161178848
PubChem CID161178848
Molecular FormulaC44H54BBrF14N10O6
Molecular Weight1202.83 g/mol
Exact Mass1201.50
IUPAC Name—
SMILESOB(O)c1ccc(OC(F)(F)F)cc1.[2H]C([2H])(n1cnnn1)C(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.[2H]C([2H])(n1cnnn1)C(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C22H14F7N5O2.C15H10BrF4N5O.C7H6BF3O3.12H2/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;;;;;;;;;;;;/h1-10,12,35H,11H2;1-6,8,26H,7H2;1-4,12-13H;12*1H/i11D2;7D2;;11*1+1D;1+1
InChIKeyUSEDVVBJZDOZQC-YYKXBEOESA-N
XLogP10.60
TPSA212.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.83
LogP ≤ 510.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161178848?
The IUPAC name of CID 161178848 (CID 161178848) is not available.
What is the SMILES notation for CID 161178848?
The canonical SMILES for CID 161178848 is OB(O)c1ccc(OC(F)(F)F)cc1.[2H]C([2H])(n1cnnn1)C(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.[2H]C([2H])(n1cnnn1)C(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 161178848?
The InChIKey is USEDVVBJZDOZQC-YYKXBEOESA-N. The full InChI is InChI=1S/C22H14F7N5O2.C15H10BrF4N5O.C7H6BF3O3.12H2/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;;;;;;;;;;;;/h1-10,12,35H,11H2;1-6,8,26H,7H2;1-4,12-13H;12*1H/i11D2;7D2;;11*1+1D;1+1.
What are the key properties of CID 161178848?
CID 161178848 has a molecular weight of 1202.83 g/mol, XLogP of 10.60, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161178848 is sourced from PubChem (CID 161178848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).