CID 157258076

C74H63B2Br4F14N8O14S3 — CID 157258076

IUPAC—
SMILESBrB(Br)Br.C.COc1cc(F)ccc1-c1cccc(C)n1.COc1cc(F)ccc1O[B]O.Cc1cccc(-c2ccc(F)cc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1cccc(-c2ccc(F)cc2O)n1.Cc1cccc(-c2ccc(F)cc2OS(=O)(=O)C(F)(F)F)n1.Cc1cccc(Br)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H15FN4O.C13H9F4NO3S.C13H12FNO.C12H10FNO.C7H7BFO3.C6H6BrN.C2F6O5S2.CH4.BBr3/c1-12-3-2-4-17(24-12)15-7-6-14(21)9-16(15)13-5-8-19-23-10-18(20(22)26)25(19)11-13;1-8-3-2-4-11(18-8)10-6-5-9(14)7-12(10)21-22(19,20)13(15,16)17;1-9-4-3-5-12(15-9)11-7-6-10(14)8-13(11)16-2;1-8-3-2-4-11(14-8)10-6-5-9(13)7-12(10)15;1-11-7-4-5(9)2-3-6(7)12-8-10;1-5-3-2-4-6(7)8-5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;2-1(3)4/h2-11H,1H3,(H2,22,26);2-7H,1H3;3-8H,1-2H3;2-7,15H,1H3;2-4,10H,1H3;2-4H,1H3;;1H4;
InChIKeyPZUQGZQARCEAHJ-UHFFFAOYSA-N
MW1991.77 g/mol
LogP19.53
Rot. Bonds14

About CID 157258076

CID 157258076 (PubChem CID 157258076) has the molecular formula C74H63B2Br4F14N8O14S3 and a molecular weight of 1991.77 g/mol.

Molecular Properties

Compound NameCID 157258076
PubChem CID157258076
Molecular FormulaC74H63B2Br4F14N8O14S3
Molecular Weight1991.77 g/mol
Exact Mass1987.03
IUPAC Name—
SMILESBrB(Br)Br.C.COc1cc(F)ccc1-c1cccc(C)n1.COc1cc(F)ccc1O[B]O.Cc1cccc(-c2ccc(F)cc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1cccc(-c2ccc(F)cc2O)n1.Cc1cccc(-c2ccc(F)cc2OS(=O)(=O)C(F)(F)F)n1.Cc1cccc(Br)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H15FN4O.C13H9F4NO3S.C13H12FNO.C12H10FNO.C7H7BFO3.C6H6BrN.C2F6O5S2.CH4.BBr3/c1-12-3-2-4-17(24-12)15-7-6-14(21)9-16(15)13-5-8-19-23-10-18(20(22)26)25(19)11-13;1-8-3-2-4-11(18-8)10-6-5-9(14)7-12(10)21-22(19,20)13(15,16)17;1-9-4-3-5-12(15-9)11-7-6-10(14)8-13(11)16-2;1-8-3-2-4-11(14-8)10-6-5-9(13)7-12(10)15;1-11-7-4-5(9)2-3-6(7)12-8-10;1-5-3-2-4-6(7)8-5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;2-1(3)4/h2-11H,1H3,(H2,22,26);2-7H,1H3;3-8H,1-2H3;2-7,15H,1H3;2-4,10H,1H3;2-4H,1H3;;1H4;
InChIKeyPZUQGZQARCEAHJ-UHFFFAOYSA-N
XLogP19.53
TPSA313.87 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001991.77
LogP ≤ 519.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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 157258076?
The IUPAC name of CID 157258076 (CID 157258076) is not available.
What is the SMILES notation for CID 157258076?
The canonical SMILES for CID 157258076 is BrB(Br)Br.C.COc1cc(F)ccc1-c1cccc(C)n1.COc1cc(F)ccc1O[B]O.Cc1cccc(-c2ccc(F)cc2-c2ccc3ncc(C(N)=O)n3c2)n1.Cc1cccc(-c2ccc(F)cc2O)n1.Cc1cccc(-c2ccc(F)cc2OS(=O)(=O)C(F)(F)F)n1.Cc1cccc(Br)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of CID 157258076?
The InChIKey is PZUQGZQARCEAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O.C13H9F4NO3S.C13H12FNO.C12H10FNO.C7H7BFO3.C6H6BrN.C2F6O5S2.CH4.BBr3/c1-12-3-2-4-17(24-12)15-7-6-14(21)9-16(15)13-5-8-19-23-10-18(20(22)26)25(19)11-13;1-8-3-2-4-11(18-8)10-6-5-9(14)7-12(10)21-22(19,20)13(15,16)17;1-9-4-3-5-12(15-9)11-7-6-10(14)8-13(11)16-2;1-8-3-2-4-11(14-8)10-6-5-9(13)7-12(10)15;1-11-7-4-5(9)2-3-6(7)12-8-10;1-5-3-2-4-6(7)8-5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;2-1(3)4/h2-11H,1H3,(H2,22,26);2-7H,1H3;3-8H,1-2H3;2-7,15H,1H3;2-4,10H,1H3;2-4H,1H3;;1H4;.
What are the key properties of CID 157258076?
CID 157258076 has a molecular weight of 1991.77 g/mol, XLogP of 19.53, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157258076 is sourced from PubChem (CID 157258076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).