CID 158495427

C103H103BBr3ClF6N26O15S15 — CID 158495427

IUPAC—
SMILESC.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)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.Fc1cc2ncc(Br)cn2n1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C27H21BrF2N8O3.C21H29BN2O5.C21H20FN5O3.C17H12FN5O3.C10H11BrFN3O.C6H3BrFN3.CH4.ClH.S5.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(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;1-12(28)20-15-7-13(14-9-23-18-8-17(22)24-27(18)10-14)5-6-16(15)26(25-20)11-19(29)30-21(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;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-7,9-11,17,20H,8,12-13H2,1H3,(H,32,33,41);9-11H,12H2,1-8H3;5-10H,11H2,1-4H3;2-7H,8H2,1H3,(H,25,26);1-3,6-7,13H,4-5H2,(H,14,15,16);1-3H;1H4;1H;;;;;1H2/t17-,20+;;;;6-,7+;;;;;;;;/m1...1......../s1
InChIKeyYMJOACAJAULVPW-DYVPPZDZSA-N
MW2826.09 g/mol
LogP16.56
Rot. Bonds20

About CID 158495427

CID 158495427 (PubChem CID 158495427) has the molecular formula C103H103BBr3ClF6N26O15S15 and a molecular weight of 2826.09 g/mol.

Molecular Properties

Compound NameCID 158495427
PubChem CID158495427
Molecular FormulaC103H103BBr3ClF6N26O15S15
Molecular Weight2826.09 g/mol
Exact Mass2820.11
IUPAC Name—
SMILESC.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)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.Fc1cc2ncc(Br)cn2n1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C27H21BrF2N8O3.C21H29BN2O5.C21H20FN5O3.C17H12FN5O3.C10H11BrFN3O.C6H3BrFN3.CH4.ClH.S5.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(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;1-12(28)20-15-7-13(14-9-23-18-8-17(22)24-27(18)10-14)5-6-16(15)26(25-20)11-19(29)30-21(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;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-7,9-11,17,20H,8,12-13H2,1H3,(H,32,33,41);9-11H,12H2,1-8H3;5-10H,11H2,1-4H3;2-7H,8H2,1H3,(H,25,26);1-3,6-7,13H,4-5H2,(H,14,15,16);1-3H;1H4;1H;;;;;1H2/t17-,20+;;;;6-,7+;;;;;;;;/m1...1......../s1
InChIKeyYMJOACAJAULVPW-DYVPPZDZSA-N
XLogP16.56
TPSA485.00 Ų
H-Bond Donors4
H-Bond Acceptors45
Rotatable Bonds20
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002826.09
LogP ≤ 516.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1045

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 158495427?
The IUPAC name of CID 158495427 (CID 158495427) is not available.
What is the SMILES notation for CID 158495427?
The canonical SMILES for CID 158495427 is 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)nn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.Fc1cc2ncc(Br)cn2n1.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 158495427?
The InChIKey is YMJOACAJAULVPW-DYVPPZDZSA-N. The full InChI is InChI=1S/C27H21BrF2N8O3.C21H29BN2O5.C21H20FN5O3.C17H12FN5O3.C10H11BrFN3O.C6H3BrFN3.CH4.ClH.S5.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(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;1-12(28)20-15-7-13(14-9-23-18-8-17(22)24-27(18)10-14)5-6-16(15)26(25-20)11-19(29)30-21(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;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-7,9-11,17,20H,8,12-13H2,1H3,(H,32,33,41);9-11H,12H2,1-8H3;5-10H,11H2,1-4H3;2-7H,8H2,1H3,(H,25,26);1-3,6-7,13H,4-5H2,(H,14,15,16);1-3H;1H4;1H;;;;;1H2/t17-,20+;;;;6-,7+;;;;;;;;/m1...1......../s1.
What are the key properties of CID 158495427?
CID 158495427 has a molecular weight of 2826.09 g/mol, XLogP of 16.56, 20 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158495427 is sourced from PubChem (CID 158495427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).