CID 158751287

C108H107BBr3ClF14N26O15S10 — CID 158751287

IUPAC—
SMILESC.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(F)(F)F)nn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4cc(C(F)(F)F)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc4cc(C(F)(F)F)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.FC(F)(F)c1cc2ncc(Br)cn2n1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C28H21BrF4N8O3.C22H20F3N5O3.C21H29BN2O5.C18H12F3N5O3.C10H11BrFN3O.C7H3BrF3N3.2CH4.ClH.S4.S3.S2.H2S/c1-14(42)26-18-7-15(16-10-34-24-9-21(28(31,32)33)37-41(24)11-16)5-6-19(18)40(38-26)13-25(43)39-12-17(30)8-20(39)27(44)36-23-4-2-3-22(29)35-23;1-12(31)20-15-7-13(5-6-16(15)29(28-20)11-19(32)33-21(2,3)4)14-9-26-18-8-17(22(23,24)25)27-30(18)10-14;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-9(27)17-12-4-10(2-3-13(12)25(24-17)8-16(28)29)11-6-22-15-5-14(18(19,20)21)23-26(15)7-11;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;8-4-2-12-6-1-5(7(9,10)11)13-14(6)3-4;;;;1-3-4-2;1-3-2;1-2;/h2-7,9-11,17,20H,8,12-13H2,1H3,(H,35,36,44);5-10H,11H2,1-4H3;9-11H,12H2,1-8H3;2-7H,8H2,1H3,(H,28,29);1-3,6-7,13H,4-5H2,(H,14,15,16);1-3H;2*1H4;1H;;;;1H2/t17-,20+;;;;6-,7+;;;;;;;;/m1...1......../s1
InChIKeySORJTPWCYVIHGI-DYVPPZDZSA-N
MW2881.83 g/mol
LogP20.72
Rot. Bonds20

About CID 158751287

CID 158751287 (PubChem CID 158751287) has the molecular formula C108H107BBr3ClF14N26O15S10 and a molecular weight of 2881.83 g/mol.

Molecular Properties

Compound NameCID 158751287
PubChem CID158751287
Molecular FormulaC108H107BBr3ClF14N26O15S10
Molecular Weight2881.83 g/mol
Exact Mass2876.27
IUPAC Name—
SMILESC.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(F)(F)F)nn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4cc(C(F)(F)F)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc4cc(C(F)(F)F)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.FC(F)(F)c1cc2ncc(Br)cn2n1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C28H21BrF4N8O3.C22H20F3N5O3.C21H29BN2O5.C18H12F3N5O3.C10H11BrFN3O.C7H3BrF3N3.2CH4.ClH.S4.S3.S2.H2S/c1-14(42)26-18-7-15(16-10-34-24-9-21(28(31,32)33)37-41(24)11-16)5-6-19(18)40(38-26)13-25(43)39-12-17(30)8-20(39)27(44)36-23-4-2-3-22(29)35-23;1-12(31)20-15-7-13(5-6-16(15)29(28-20)11-19(32)33-21(2,3)4)14-9-26-18-8-17(22(23,24)25)27-30(18)10-14;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-9(27)17-12-4-10(2-3-13(12)25(24-17)8-16(28)29)11-6-22-15-5-14(18(19,20)21)23-26(15)7-11;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;8-4-2-12-6-1-5(7(9,10)11)13-14(6)3-4;;;;1-3-4-2;1-3-2;1-2;/h2-7,9-11,17,20H,8,12-13H2,1H3,(H,35,36,44);5-10H,11H2,1-4H3;9-11H,12H2,1-8H3;2-7H,8H2,1H3,(H,28,29);1-3,6-7,13H,4-5H2,(H,14,15,16);1-3H;2*1H4;1H;;;;1H2/t17-,20+;;;;6-,7+;;;;;;;;/m1...1......../s1
InChIKeySORJTPWCYVIHGI-DYVPPZDZSA-N
XLogP20.72
TPSA485.00 Ų
H-Bond Donors4
H-Bond Acceptors43
Rotatable Bonds20
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002881.83
LogP ≤ 520.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1043

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 158751287?
The IUPAC name of CID 158751287 (CID 158751287) is not available.
What is the SMILES notation for CID 158751287?
The canonical SMILES for CID 158751287 is C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(C(F)(F)F)nn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4cc(C(F)(F)F)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc4cc(C(F)(F)F)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.FC(F)(F)c1cc2ncc(Br)cn2n1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 158751287?
The InChIKey is SORJTPWCYVIHGI-DYVPPZDZSA-N. The full InChI is InChI=1S/C28H21BrF4N8O3.C22H20F3N5O3.C21H29BN2O5.C18H12F3N5O3.C10H11BrFN3O.C7H3BrF3N3.2CH4.ClH.S4.S3.S2.H2S/c1-14(42)26-18-7-15(16-10-34-24-9-21(28(31,32)33)37-41(24)11-16)5-6-19(18)40(38-26)13-25(43)39-12-17(30)8-20(39)27(44)36-23-4-2-3-22(29)35-23;1-12(31)20-15-7-13(5-6-16(15)29(28-20)11-19(32)33-21(2,3)4)14-9-26-18-8-17(22(23,24)25)27-30(18)10-14;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-9(27)17-12-4-10(2-3-13(12)25(24-17)8-16(28)29)11-6-22-15-5-14(18(19,20)21)23-26(15)7-11;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;8-4-2-12-6-1-5(7(9,10)11)13-14(6)3-4;;;;1-3-4-2;1-3-2;1-2;/h2-7,9-11,17,20H,8,12-13H2,1H3,(H,35,36,44);5-10H,11H2,1-4H3;9-11H,12H2,1-8H3;2-7H,8H2,1H3,(H,28,29);1-3,6-7,13H,4-5H2,(H,14,15,16);1-3H;2*1H4;1H;;;;1H2/t17-,20+;;;;6-,7+;;;;;;;;/m1...1......../s1.
What are the key properties of CID 158751287?
CID 158751287 has a molecular weight of 2881.83 g/mol, XLogP of 20.72, 20 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158751287 is sourced from PubChem (CID 158751287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).