CID 158013478

C163H189B3Br8ClF2MgN29O25S36 — CID 158013478

IUPAC—
SMILESC.C.CC(=O)C1=NCc2ccc(Br)cc21.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3ccc4nc(C)cn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc4nc(C)cn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3ccc4nc(C)cn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cn2cc(Br)ccc2n1.Cl.N#CC1=NCc2ccc(Br)cc21.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.S=S=S=S=S=S=S=S.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C28H24BrFN8O3.C23H24N4O3.C21H29BN2O5.C19H16N4O3.C15H17BrN2O3.C12H24B2O4.C10H8BrNO.C9H10BrFN4O.C9H5BrN2.C8H7BrN2.C6H11BrO2.2CH4.CH3.BrH.ClH.Mg.S8.S7.S6.S5.S4.S3.S2.H2S/c1-15-11-36-12-18(4-6-25(36)32-15)17-3-5-21-20(7-17)27(16(2)39)35-38(21)14-26(40)37-13-19(30)8-22(37)28(41)34-24-10-31-9-23(29)33-24;1-14-11-26-12-17(7-9-20(26)24-14)16-6-8-19-18(10-16)22(15(2)28)25-27(19)13-21(29)30-23(3,4)5;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;1-11-8-22-9-14(4-6-17(22)20-11)13-3-5-16-15(7-13)19(12(2)24)21-23(16)10-18(25)26;1-9(19)14-11-7-10(16)5-6-12(11)18(17-14)8-13(20)21-15(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(13)10-9-4-8(11)3-2-7(9)5-12-10;10-7-3-12-4-8(14-7)15-9(16)6-1-5(11)2-13-6;10-7-2-1-6-5-12-9(4-11)8(6)3-7;1-6-4-11-5-7(9)2-3-8(11)10-6;1-6(2,3)9-5(8)4-7;;;;;;;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-12,19,22H,8,13-14H2,1-2H3,(H,33,34,41);6-12H,13H2,1-5H3;9-11H,12H2,1-8H3;3-9H,10H2,1-2H3,(H,25,26);5-7H,8H2,1-4H3;1-8H3;2-4H,5H2,1H3;3-6,13H,1-2H2,(H,14,15,16);1-3H,5H2;2-5H,1H3;4H2,1-3H3;2*1H4;1H3;2*1H;;;;;;;;;1H2/q;;;;;;;;;;;;;-1;;;+2;;;;;;;;/p-1/t19-,22+;;;;;;;5-,6+;;;;;;;;;;;;;;;;;/m1......1................./s1
InChIKeyDXUGLDOLMWHIJL-FGNTXCDISA-M
MW4878.32 g/mol
LogP28.03
Rot. Bonds26

About CID 158013478

CID 158013478 (PubChem CID 158013478) has the molecular formula C163H189B3Br8ClF2MgN29O25S36 and a molecular weight of 4878.32 g/mol.

Molecular Properties

Compound NameCID 158013478
PubChem CID158013478
Molecular FormulaC163H189B3Br8ClF2MgN29O25S36
Molecular Weight4878.32 g/mol
Exact Mass4864.76
IUPAC Name—
SMILESC.C.CC(=O)C1=NCc2ccc(Br)cc21.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3ccc4nc(C)cn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc4nc(C)cn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3ccc4nc(C)cn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cn2cc(Br)ccc2n1.Cl.N#CC1=NCc2ccc(Br)cc21.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.S=S=S=S=S=S=S=S.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C28H24BrFN8O3.C23H24N4O3.C21H29BN2O5.C19H16N4O3.C15H17BrN2O3.C12H24B2O4.C10H8BrNO.C9H10BrFN4O.C9H5BrN2.C8H7BrN2.C6H11BrO2.2CH4.CH3.BrH.ClH.Mg.S8.S7.S6.S5.S4.S3.S2.H2S/c1-15-11-36-12-18(4-6-25(36)32-15)17-3-5-21-20(7-17)27(16(2)39)35-38(21)14-26(40)37-13-19(30)8-22(37)28(41)34-24-10-31-9-23(29)33-24;1-14-11-26-12-17(7-9-20(26)24-14)16-6-8-19-18(10-16)22(15(2)28)25-27(19)13-21(29)30-23(3,4)5;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;1-11-8-22-9-14(4-6-17(22)20-11)13-3-5-16-15(7-13)19(12(2)24)21-23(16)10-18(25)26;1-9(19)14-11-7-10(16)5-6-12(11)18(17-14)8-13(20)21-15(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(13)10-9-4-8(11)3-2-7(9)5-12-10;10-7-3-12-4-8(14-7)15-9(16)6-1-5(11)2-13-6;10-7-2-1-6-5-12-9(4-11)8(6)3-7;1-6-4-11-5-7(9)2-3-8(11)10-6;1-6(2,3)9-5(8)4-7;;;;;;;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-12,19,22H,8,13-14H2,1-2H3,(H,33,34,41);6-12H,13H2,1-5H3;9-11H,12H2,1-8H3;3-9H,10H2,1-2H3,(H,25,26);5-7H,8H2,1-4H3;1-8H3;2-4H,5H2,1H3;3-6,13H,1-2H2,(H,14,15,16);1-3H,5H2;2-5H,1H3;4H2,1-3H3;2*1H4;1H3;2*1H;;;;;;;;;1H2/q;;;;;;;;;;;;;-1;;;+2;;;;;;;;/p-1/t19-,22+;;;;;;;5-,6+;;;;;;;;;;;;;;;;;/m1......1................./s1
InChIKeyDXUGLDOLMWHIJL-FGNTXCDISA-M
XLogP28.03
TPSA649.21 Ų
H-Bond Donors4
H-Bond Acceptors64
Rotatable Bonds26
Heavy Atoms268
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004878.32
LogP ≤ 528.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1064

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Frequently Asked Questions

What is the IUPAC name of CID 158013478?
The IUPAC name of CID 158013478 (CID 158013478) is not available.
What is the SMILES notation for CID 158013478?
The canonical SMILES for CID 158013478 is C.C.CC(=O)C1=NCc2ccc(Br)cc21.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3ccc4nc(C)cn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc4nc(C)cn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3ccc4nc(C)cn4c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cn2cc(Br)ccc2n1.Cl.N#CC1=NCc2ccc(Br)cc21.O=C(Nc1cncc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.S=S=S=S=S=S=S=S.[Br-].[CH3-].[Mg+2].
What is the InChIKey of CID 158013478?
The InChIKey is DXUGLDOLMWHIJL-FGNTXCDISA-M. The full InChI is InChI=1S/C28H24BrFN8O3.C23H24N4O3.C21H29BN2O5.C19H16N4O3.C15H17BrN2O3.C12H24B2O4.C10H8BrNO.C9H10BrFN4O.C9H5BrN2.C8H7BrN2.C6H11BrO2.2CH4.CH3.BrH.ClH.Mg.S8.S7.S6.S5.S4.S3.S2.H2S/c1-15-11-36-12-18(4-6-25(36)32-15)17-3-5-21-20(7-17)27(16(2)39)35-38(21)14-26(40)37-13-19(30)8-22(37)28(41)34-24-10-31-9-23(29)33-24;1-14-11-26-12-17(7-9-20(26)24-14)16-6-8-19-18(10-16)22(15(2)28)25-27(19)13-21(29)30-23(3,4)5;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;1-11-8-22-9-14(4-6-17(22)20-11)13-3-5-16-15(7-13)19(12(2)24)21-23(16)10-18(25)26;1-9(19)14-11-7-10(16)5-6-12(11)18(17-14)8-13(20)21-15(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(13)10-9-4-8(11)3-2-7(9)5-12-10;10-7-3-12-4-8(14-7)15-9(16)6-1-5(11)2-13-6;10-7-2-1-6-5-12-9(4-11)8(6)3-7;1-6-4-11-5-7(9)2-3-8(11)10-6;1-6(2,3)9-5(8)4-7;;;;;;;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-7,9-12,19,22H,8,13-14H2,1-2H3,(H,33,34,41);6-12H,13H2,1-5H3;9-11H,12H2,1-8H3;3-9H,10H2,1-2H3,(H,25,26);5-7H,8H2,1-4H3;1-8H3;2-4H,5H2,1H3;3-6,13H,1-2H2,(H,14,15,16);1-3H,5H2;2-5H,1H3;4H2,1-3H3;2*1H4;1H3;2*1H;;;;;;;;;1H2/q;;;;;;;;;;;;;-1;;;+2;;;;;;;;/p-1/t19-,22+;;;;;;;5-,6+;;;;;;;;;;;;;;;;;/m1......1................./s1.
What are the key properties of CID 158013478?
CID 158013478 has a molecular weight of 4878.32 g/mol, XLogP of 28.03, 26 rotatable bonds, 4 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158013478 is sourced from PubChem (CID 158013478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).