CID 162047878

C64H52BBr3F9N8O13S3 — CID 162047878

IUPAC—
SMILESBrc1cccc(Br)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O.[2H]C([2H])([2H])c1cccc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.[2H]C([2H])([2H])c1cccc(-c2ccccc2O)n1.[2H]C([2H])([2H])c1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.[2H]C([2H])([2H])c1cccc(Br)n1
InChIInChI=1S/C20H16N4O.C13H10F3NO3S.C12H11NO.C6H6BO3.C6H6BrN.C5H3Br2N.C2F6O5S2/c1-13-5-4-8-17(23-13)16-7-3-2-6-15(16)14-9-10-19-22-11-18(20(21)25)24(19)12-14;1-9-5-4-7-11(17-9)10-6-2-3-8-12(10)20-21(18,19)13(14,15)16;1-9-5-4-7-11(13-9)10-6-2-3-8-12(10)14;8-5-3-1-2-4-6(5)10-7-9;1-5-3-2-4-6(7)8-5;6-4-2-1-3-5(7)8-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2-12H,1H3,(H2,21,25);2-8H,1H3;2-8,14H,1H3;1-4,8-9H;2-4H,1H3;1-3H;/i3*1D3;;1D3;;
InChIKeyCEEPQKRFTJYZLJ-ONXHFZSDSA-N
MW1670.94 g/mol
LogP15.28
Rot. Bonds15

About CID 162047878

CID 162047878 (PubChem CID 162047878) has the molecular formula C64H52BBr3F9N8O13S3 and a molecular weight of 1670.94 g/mol.

Molecular Properties

Compound NameCID 162047878
PubChem CID162047878
Molecular FormulaC64H52BBr3F9N8O13S3
Molecular Weight1670.94 g/mol
Exact Mass1667.11
IUPAC Name—
SMILESBrc1cccc(Br)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O.[2H]C([2H])([2H])c1cccc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.[2H]C([2H])([2H])c1cccc(-c2ccccc2O)n1.[2H]C([2H])([2H])c1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.[2H]C([2H])([2H])c1cccc(Br)n1
InChIInChI=1S/C20H16N4O.C13H10F3NO3S.C12H11NO.C6H6BO3.C6H6BrN.C5H3Br2N.C2F6O5S2/c1-13-5-4-8-17(23-13)16-7-3-2-6-15(16)14-9-10-19-22-11-18(20(21)25)24(19)12-14;1-9-5-4-7-11(17-9)10-6-2-3-8-12(10)20-21(18,19)13(14,15)16;1-9-5-4-7-11(13-9)10-6-2-3-8-12(10)14;8-5-3-1-2-4-6(5)10-7-9;1-5-3-2-4-6(7)8-5;6-4-2-1-3-5(7)8-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2-12H,1H3,(H2,21,25);2-8H,1H3;2-8,14H,1H3;1-4,8-9H;2-4H,1H3;1-3H;/i3*1D3;;1D3;;
InChIKeyCEEPQKRFTJYZLJ-ONXHFZSDSA-N
XLogP15.28
TPSA315.64 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001670.94
LogP ≤ 515.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162047878?
The IUPAC name of CID 162047878 (CID 162047878) is not available.
What is the SMILES notation for CID 162047878?
The canonical SMILES for CID 162047878 is Brc1cccc(Br)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O.[2H]C([2H])([2H])c1cccc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.[2H]C([2H])([2H])c1cccc(-c2ccccc2O)n1.[2H]C([2H])([2H])c1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.[2H]C([2H])([2H])c1cccc(Br)n1.
What is the InChIKey of CID 162047878?
The InChIKey is CEEPQKRFTJYZLJ-ONXHFZSDSA-N. The full InChI is InChI=1S/C20H16N4O.C13H10F3NO3S.C12H11NO.C6H6BO3.C6H6BrN.C5H3Br2N.C2F6O5S2/c1-13-5-4-8-17(23-13)16-7-3-2-6-15(16)14-9-10-19-22-11-18(20(21)25)24(19)12-14;1-9-5-4-7-11(17-9)10-6-2-3-8-12(10)20-21(18,19)13(14,15)16;1-9-5-4-7-11(13-9)10-6-2-3-8-12(10)14;8-5-3-1-2-4-6(5)10-7-9;1-5-3-2-4-6(7)8-5;6-4-2-1-3-5(7)8-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2-12H,1H3,(H2,21,25);2-8H,1H3;2-8,14H,1H3;1-4,8-9H;2-4H,1H3;1-3H;/i3*1D3;;1D3;;.
What are the key properties of CID 162047878?
CID 162047878 has a molecular weight of 1670.94 g/mol, XLogP of 15.28, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162047878 is sourced from PubChem (CID 162047878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).