CID 159434757

C105H111BBr3ClF6N26O15S10 — CID 159434757

IUPAC—
SMILESC.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(F)nn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4cc(F)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc4cc(F)cn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.Fc1cc2ncc(Br)cn2n1.N.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C27H21BrF2N8O3.C22H21FN4O3.C21H29BN2O5.C17H12FN5O3.C10H11BrFN3O.C6H3BrFN3.2CH4.ClH.H3N.S4.S3.S2.H2S/c1-14(39)26-18-7-15(16-10-31-24-9-22(30)34-38(24)11-16)5-6-19(18)37(35-26)13-25(40)36-12-17(29)8-20(36)27(41)33-23-4-2-3-21(28)32-23;1-13(28)21-17-7-14(15-9-24-19-8-16(23)11-26(19)10-15)5-6-18(17)27(25-21)12-20(29)30-22(2,3)4;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(24)17-12-4-10(2-3-13(12)22(21-17)8-16(25)26)11-6-19-15-5-14(18)20-23(15)7-11;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;7-4-2-9-6-1-5(8)10-11(6)3-4;;;;;1-3-4-2;1-3-2;1-2;/h2-7,9-11,17,20H,8,12-13H2,1H3,(H,32,33,41);5-11H,12H2,1-4H3;9-11H,12H2,1-8H3;2-7H,8H2,1H3,(H,25,26);1-3,6-7,13H,4-5H2,(H,14,15,16);1-3H;2*1H4;1H;1H3;;;;1H2/t17-,20+;;;;6-,7+;;;;;;;;;/m1...1........./s1
InChIKeyIJQROJPEVMKIJC-ZDZFMWIMSA-N
MW2697.84 g/mol
LogP17.97
Rot. Bonds20

About CID 159434757

CID 159434757 (PubChem CID 159434757) has the molecular formula C105H111BBr3ClF6N26O15S10 and a molecular weight of 2697.84 g/mol.

Molecular Properties

Compound NameCID 159434757
PubChem CID159434757
Molecular FormulaC105H111BBr3ClF6N26O15S10
Molecular Weight2697.84 g/mol
Exact Mass2692.32
IUPAC Name—
SMILESC.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(F)nn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4cc(F)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc4cc(F)cn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.Fc1cc2ncc(Br)cn2n1.N.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C27H21BrF2N8O3.C22H21FN4O3.C21H29BN2O5.C17H12FN5O3.C10H11BrFN3O.C6H3BrFN3.2CH4.ClH.H3N.S4.S3.S2.H2S/c1-14(39)26-18-7-15(16-10-31-24-9-22(30)34-38(24)11-16)5-6-19(18)37(35-26)13-25(40)36-12-17(29)8-20(36)27(41)33-23-4-2-3-21(28)32-23;1-13(28)21-17-7-14(15-9-24-19-8-16(23)11-26(19)10-15)5-6-18(17)27(25-21)12-20(29)30-22(2,3)4;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(24)17-12-4-10(2-3-13(12)22(21-17)8-16(25)26)11-6-19-15-5-14(18)20-23(15)7-11;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;7-4-2-9-6-1-5(8)10-11(6)3-4;;;;;1-3-4-2;1-3-2;1-2;/h2-7,9-11,17,20H,8,12-13H2,1H3,(H,32,33,41);5-11H,12H2,1-4H3;9-11H,12H2,1-8H3;2-7H,8H2,1H3,(H,25,26);1-3,6-7,13H,4-5H2,(H,14,15,16);1-3H;2*1H4;1H;1H3;;;;1H2/t17-,20+;;;;6-,7+;;;;;;;;;/m1...1........./s1
InChIKeyIJQROJPEVMKIJC-ZDZFMWIMSA-N
XLogP17.97
TPSA507.11 Ų
H-Bond Donors5
H-Bond Acceptors43
Rotatable Bonds20
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002697.84
LogP ≤ 517.97
H-Bond Donors ≤ 55
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 159434757?
The IUPAC name of CID 159434757 (CID 159434757) is not available.
What is the SMILES notation for CID 159434757?
The canonical SMILES for CID 159434757 is C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc4cc(F)nn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4cc(F)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc4cc(F)cn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.Fc1cc2ncc(Br)cn2n1.N.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 159434757?
The InChIKey is IJQROJPEVMKIJC-ZDZFMWIMSA-N. The full InChI is InChI=1S/C27H21BrF2N8O3.C22H21FN4O3.C21H29BN2O5.C17H12FN5O3.C10H11BrFN3O.C6H3BrFN3.2CH4.ClH.H3N.S4.S3.S2.H2S/c1-14(39)26-18-7-15(16-10-31-24-9-22(30)34-38(24)11-16)5-6-19(18)37(35-26)13-25(40)36-12-17(29)8-20(36)27(41)33-23-4-2-3-21(28)32-23;1-13(28)21-17-7-14(15-9-24-19-8-16(23)11-26(19)10-15)5-6-18(17)27(25-21)12-20(29)30-22(2,3)4;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(24)17-12-4-10(2-3-13(12)22(21-17)8-16(25)26)11-6-19-15-5-14(18)20-23(15)7-11;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;7-4-2-9-6-1-5(8)10-11(6)3-4;;;;;1-3-4-2;1-3-2;1-2;/h2-7,9-11,17,20H,8,12-13H2,1H3,(H,32,33,41);5-11H,12H2,1-4H3;9-11H,12H2,1-8H3;2-7H,8H2,1H3,(H,25,26);1-3,6-7,13H,4-5H2,(H,14,15,16);1-3H;2*1H4;1H;1H3;;;;1H2/t17-,20+;;;;6-,7+;;;;;;;;;/m1...1........./s1.
What are the key properties of CID 159434757?
CID 159434757 has a molecular weight of 2697.84 g/mol, XLogP of 17.97, 20 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159434757 is sourced from PubChem (CID 159434757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).