CID 157276790

C99H112BBr3ClF3N22O16S10 — CID 157276790

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CF.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.[2H]O
InChIInChI=1S/C26H23BrFN7O3.C20H22N4O3.C16H14N4O3.C15H17BrN2O3.C11H17BN2O2.C10H11BrFN3O.CH3F.ClH.H2O.S4.S3.S2.H2S/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23;1-12(25)19-16-8-14(15-9-21-13(2)22-10-15)6-7-17(16)24(23-19)11-18(26)27-20(3,4)5;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-9(19)14-11-7-10(16)5-6-12(11)18(17-14)8-13(20)21-15(2,3)4;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-2;;;1-3-4-2;1-3-2;1-2;/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38);6-10H,11H2,1-5H3;3-7H,8H2,1-2H3,(H,22,23);5-7H,8H2,1-4H3;6-7H,1-5H3;1-3,6-7,13H,4-5H2,(H,14,15,16);1H3;1H;1H2;;;;1H2/t18-,21+;;;;;6-,7+;;;;;;;/m1....1......./s1/i/hD
InChIKeyJVHIYAUDYXPLRM-PCTCYDSISA-N
MW2530.77 g/mol
LogP15.36
Rot. Bonds20

About CID 157276790

CID 157276790 (PubChem CID 157276790) has the molecular formula C99H112BBr3ClF3N22O16S10 and a molecular weight of 2530.77 g/mol.

Molecular Properties

Compound NameCID 157276790
PubChem CID157276790
Molecular FormulaC99H112BBr3ClF3N22O16S10
Molecular Weight2530.77 g/mol
Exact Mass2525.32
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CF.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.[2H]O
InChIInChI=1S/C26H23BrFN7O3.C20H22N4O3.C16H14N4O3.C15H17BrN2O3.C11H17BN2O2.C10H11BrFN3O.CH3F.ClH.H2O.S4.S3.S2.H2S/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23;1-12(25)19-16-8-14(15-9-21-13(2)22-10-15)6-7-17(16)24(23-19)11-18(26)27-20(3,4)5;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-9(19)14-11-7-10(16)5-6-12(11)18(17-14)8-13(20)21-15(2,3)4;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-2;;;1-3-4-2;1-3-2;1-2;/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38);6-10H,11H2,1-5H3;3-7H,8H2,1-2H3,(H,22,23);5-7H,8H2,1-4H3;6-7H,1-5H3;1-3,6-7,13H,4-5H2,(H,14,15,16);1H3;1H;1H2;;;;1H2/t18-,21+;;;;;6-,7+;;;;;;;/m1....1......./s1/i/hD
InChIKeyJVHIYAUDYXPLRM-PCTCYDSISA-N
XLogP15.36
TPSA498.86 Ų
H-Bond Donors4
H-Bond Acceptors39
Rotatable Bonds20
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002530.77
LogP ≤ 515.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157276790?
The IUPAC name of CID 157276790 (CID 157276790) is not available.
What is the SMILES notation for CID 157276790?
The canonical SMILES for CID 157276790 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CF.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.[2H]O.
What is the InChIKey of CID 157276790?
The InChIKey is JVHIYAUDYXPLRM-PCTCYDSISA-N. The full InChI is InChI=1S/C26H23BrFN7O3.C20H22N4O3.C16H14N4O3.C15H17BrN2O3.C11H17BN2O2.C10H11BrFN3O.CH3F.ClH.H2O.S4.S3.S2.H2S/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23;1-12(25)19-16-8-14(15-9-21-13(2)22-10-15)6-7-17(16)24(23-19)11-18(26)27-20(3,4)5;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-9(19)14-11-7-10(16)5-6-12(11)18(17-14)8-13(20)21-15(2,3)4;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-2;;;1-3-4-2;1-3-2;1-2;/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38);6-10H,11H2,1-5H3;3-7H,8H2,1-2H3,(H,22,23);5-7H,8H2,1-4H3;6-7H,1-5H3;1-3,6-7,13H,4-5H2,(H,14,15,16);1H3;1H;1H2;;;;1H2/t18-,21+;;;;;6-,7+;;;;;;;/m1....1......./s1/i/hD.
What are the key properties of CID 157276790?
CID 157276790 has a molecular weight of 2530.77 g/mol, XLogP of 15.36, 20 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157276790 is sourced from PubChem (CID 157276790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).