CID 157199472

C137H137BBr3Cl2F8N27O17S10 — CID 157199472

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3Cl)NCCN4)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)c1F.Clc1c(Br)ccc2c1CCCN2.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C35H31ClF2N8O3.C33H35BF2N6O5.C27H23BrF2N6O3.C16H19BrF2N2O3.C16H14N4O3.C9H9BrClN.CH4.S4.S3.S2.H2S/c1-18(47)33-25-12-20(21-14-41-19(2)42-15-21)6-9-28(25)46(44-33)17-30(48)45-16-22(37)13-29(45)35(49)43-26-5-3-4-24(32(26)38)23-7-8-27-34(31(23)36)40-11-10-39-27;1-18(43)30-23-12-20(21-14-37-19(2)38-15-21)10-11-26(23)42(40-30)17-28(44)41-16-22(35)13-27(41)31(45)39-25-9-7-8-24(29(25)36)34-46-32(3,4)33(5,6)47-34;1-14(37)26-19-8-16(17-10-31-15(2)32-11-17)6-7-22(19)36(34-26)13-24(38)35-12-18(29)9-23(35)27(39)33-21-5-3-4-20(28)25(21)30;1-16(2,3)24-15(23)21-8-9(18)7-12(21)14(22)20-11-6-4-5-10(17)13(11)19;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;10-7-3-4-8-6(9(7)11)2-1-5-12-8;;1-3-4-2;1-3-2;1-2;/h3-9,12,14-15,22,29,39-40H,10-11,13,16-17H2,1-2H3,(H,43,49);7-12,14-15,22,27H,13,16-17H2,1-6H3,(H,39,45);3-8,10-11,18,23H,9,12-13H2,1-2H3,(H,33,39);4-6,9,12H,7-8H2,1-3H3,(H,20,22);3-7H,8H2,1-2H3,(H,22,23);3-4,12H,1-2,5H2;1H4;;;;1H2/t22-,29+;22-,27+;18-,23+;9-,12+;;;;;;;/m1111......./s1
InChIKeyAQQBBELFOIPOIW-GEYUBUJQSA-N
MW3227.86 g/mol
LogP24.53
Rot. Bonds26

About CID 157199472

CID 157199472 (PubChem CID 157199472) has the molecular formula C137H137BBr3Cl2F8N27O17S10 and a molecular weight of 3227.86 g/mol.

Molecular Properties

Compound NameCID 157199472
PubChem CID157199472
Molecular FormulaC137H137BBr3Cl2F8N27O17S10
Molecular Weight3227.86 g/mol
Exact Mass3221.48
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3Cl)NCCN4)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)c1F.Clc1c(Br)ccc2c1CCCN2.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C35H31ClF2N8O3.C33H35BF2N6O5.C27H23BrF2N6O3.C16H19BrF2N2O3.C16H14N4O3.C9H9BrClN.CH4.S4.S3.S2.H2S/c1-18(47)33-25-12-20(21-14-41-19(2)42-15-21)6-9-28(25)46(44-33)17-30(48)45-16-22(37)13-29(45)35(49)43-26-5-3-4-24(32(26)38)23-7-8-27-34(31(23)36)40-11-10-39-27;1-18(43)30-23-12-20(21-14-37-19(2)38-15-21)10-11-26(23)42(40-30)17-28(44)41-16-22(35)13-27(41)31(45)39-25-9-7-8-24(29(25)36)34-46-32(3,4)33(5,6)47-34;1-14(37)26-19-8-16(17-10-31-15(2)32-11-17)6-7-22(19)36(34-26)13-24(38)35-12-18(29)9-23(35)27(39)33-21-5-3-4-20(28)25(21)30;1-16(2,3)24-15(23)21-8-9(18)7-12(21)14(22)20-11-6-4-5-10(17)13(11)19;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;10-7-3-4-8-6(9(7)11)2-1-5-12-8;;1-3-4-2;1-3-2;1-2;/h3-9,12,14-15,22,29,39-40H,10-11,13,16-17H2,1-2H3,(H,43,49);7-12,14-15,22,27H,13,16-17H2,1-6H3,(H,39,45);3-8,10-11,18,23H,9,12-13H2,1-2H3,(H,33,39);4-6,9,12H,7-8H2,1-3H3,(H,20,22);3-7H,8H2,1-2H3,(H,22,23);3-4,12H,1-2,5H2;1H4;;;;1H2/t22-,29+;22-,27+;18-,23+;9-,12+;;;;;;;/m1111......./s1
InChIKeyAQQBBELFOIPOIW-GEYUBUJQSA-N
XLogP24.53
TPSA541.40 Ų
H-Bond Donors8
H-Bond Acceptors41
Rotatable Bonds26
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003227.86
LogP ≤ 524.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157199472?
The IUPAC name of CID 157199472 (CID 157199472) is not available.
What is the SMILES notation for CID 157199472?
The canonical SMILES for CID 157199472 is C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3Cl)NCCN4)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Br)c1F.Clc1c(Br)ccc2c1CCCN2.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 157199472?
The InChIKey is AQQBBELFOIPOIW-GEYUBUJQSA-N. The full InChI is InChI=1S/C35H31ClF2N8O3.C33H35BF2N6O5.C27H23BrF2N6O3.C16H19BrF2N2O3.C16H14N4O3.C9H9BrClN.CH4.S4.S3.S2.H2S/c1-18(47)33-25-12-20(21-14-41-19(2)42-15-21)6-9-28(25)46(44-33)17-30(48)45-16-22(37)13-29(45)35(49)43-26-5-3-4-24(32(26)38)23-7-8-27-34(31(23)36)40-11-10-39-27;1-18(43)30-23-12-20(21-14-37-19(2)38-15-21)10-11-26(23)42(40-30)17-28(44)41-16-22(35)13-27(41)31(45)39-25-9-7-8-24(29(25)36)34-46-32(3,4)33(5,6)47-34;1-14(37)26-19-8-16(17-10-31-15(2)32-11-17)6-7-22(19)36(34-26)13-24(38)35-12-18(29)9-23(35)27(39)33-21-5-3-4-20(28)25(21)30;1-16(2,3)24-15(23)21-8-9(18)7-12(21)14(22)20-11-6-4-5-10(17)13(11)19;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;10-7-3-4-8-6(9(7)11)2-1-5-12-8;;1-3-4-2;1-3-2;1-2;/h3-9,12,14-15,22,29,39-40H,10-11,13,16-17H2,1-2H3,(H,43,49);7-12,14-15,22,27H,13,16-17H2,1-6H3,(H,39,45);3-8,10-11,18,23H,9,12-13H2,1-2H3,(H,33,39);4-6,9,12H,7-8H2,1-3H3,(H,20,22);3-7H,8H2,1-2H3,(H,22,23);3-4,12H,1-2,5H2;1H4;;;;1H2/t22-,29+;22-,27+;18-,23+;9-,12+;;;;;;;/m1111......./s1.
What are the key properties of CID 157199472?
CID 157199472 has a molecular weight of 3227.86 g/mol, XLogP of 24.53, 26 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157199472 is sourced from PubChem (CID 157199472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).