CID 160633542

C145H156BBr5Cl3F24N25O17S3- — CID 160633542

IUPAC—
SMILESC.C1CCOC1.CC(C)(C)OC(=O)NC1CCC(Nc2ncc3cc(Br)cc(C(F)(F)F)c3n2)CC1.CC1CCC(N)CC1.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N)CC3)ncc2c1.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2c1.COc1nc(N)ccc1[B]OC(C)(C)C(C)(C)O.Fc1ccc(Br)cc1C(F)(F)F.Fc1ncc2cc(Br)cc(C(F)(F)F)c2n1.Nc1ncc2cc(Br)cc(C(F)(F)F)c2n1.O=Cc1cc(Br)cc(C(F)(F)F)c1F.O=S([O-])c1ccccc1Cl.[H]N=C(N)N
InChIInChI=1S/C33H35ClF3N5O5S.C28H27ClF3N5O3S.C20H24BrF3N4O2.C12H20BN2O3.C9H3BrF4N2.C9H5BrF3N3.C8H3BrF4O.C7H3BrF4.C7H15N.C6H5ClO2S.C4H8O.CH5N3.CH4/c1-32(2,3)47-31(43)41-22-11-9-21(10-12-22)40-30-38-17-20-15-19(16-25(28(20)42-30)33(35,36)37)24-14-13-23(39-29(24)46-4)18-48(44,45)27-8-6-5-7-26(27)34;1-40-26-21(11-10-20(35-26)15-41(38,39)24-5-3-2-4-23(24)29)16-12-17-14-34-27(36-19-8-6-18(33)7-9-19)37-25(17)22(13-16)28(30,31)32;1-19(2,3)30-18(29)27-14-6-4-13(5-7-14)26-17-25-10-11-8-12(21)9-15(16(11)28-17)20(22,23)24;1-11(2,16)12(3,4)18-13-8-6-7-9(14)15-10(8)17-5;10-5-1-4-3-15-8(11)16-7(4)6(2-5)9(12,13)14;10-5-1-4-3-15-8(14)16-7(4)6(2-5)9(11,12)13;9-5-1-4(3-14)7(10)6(2-5)8(11,12)13;8-4-1-2-6(9)5(3-4)7(10,11)12;1-6-2-4-7(8)5-3-6;7-5-3-1-2-4-6(5)10(8)9;1-2-4-5-3-1;2-1(3)4;/h5-8,13-17,21-22H,9-12,18H2,1-4H3,(H,41,43)(H,38,40,42);2-5,10-14,18-19H,6-9,15,33H2,1H3,(H,34,36,37);8-10,13-14H,4-7H2,1-3H3,(H,27,29)(H,25,26,28);6-7,16H,1-5H3,(H2,14,15);1-3H;1-3H,(H2,14,15,16);1-3H;1-3H;6-7H,2-5,8H2,1H3;1-4H,(H,8,9);1-4H2;(H5,2,3,4);1H4/p-1
InChIKeyRENBHDKSFWRHPP-UHFFFAOYSA-M
MW3589.84 g/mol
LogP36.71
Rot. Bonds25

About CID 160633542

CID 160633542 (PubChem CID 160633542) has the molecular formula C145H156BBr5Cl3F24N25O17S3- and a molecular weight of 3589.84 g/mol.

Molecular Properties

Compound NameCID 160633542
PubChem CID160633542
Molecular FormulaC145H156BBr5Cl3F24N25O17S3-
Molecular Weight3589.84 g/mol
Exact Mass3581.60
IUPAC Name—
SMILESC.C1CCOC1.CC(C)(C)OC(=O)NC1CCC(Nc2ncc3cc(Br)cc(C(F)(F)F)c3n2)CC1.CC1CCC(N)CC1.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N)CC3)ncc2c1.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2c1.COc1nc(N)ccc1[B]OC(C)(C)C(C)(C)O.Fc1ccc(Br)cc1C(F)(F)F.Fc1ncc2cc(Br)cc(C(F)(F)F)c2n1.Nc1ncc2cc(Br)cc(C(F)(F)F)c2n1.O=Cc1cc(Br)cc(C(F)(F)F)c1F.O=S([O-])c1ccccc1Cl.[H]N=C(N)N
InChIInChI=1S/C33H35ClF3N5O5S.C28H27ClF3N5O3S.C20H24BrF3N4O2.C12H20BN2O3.C9H3BrF4N2.C9H5BrF3N3.C8H3BrF4O.C7H3BrF4.C7H15N.C6H5ClO2S.C4H8O.CH5N3.CH4/c1-32(2,3)47-31(43)41-22-11-9-21(10-12-22)40-30-38-17-20-15-19(16-25(28(20)42-30)33(35,36)37)24-14-13-23(39-29(24)46-4)18-48(44,45)27-8-6-5-7-26(27)34;1-40-26-21(11-10-20(35-26)15-41(38,39)24-5-3-2-4-23(24)29)16-12-17-14-34-27(36-19-8-6-18(33)7-9-19)37-25(17)22(13-16)28(30,31)32;1-19(2,3)30-18(29)27-14-6-4-13(5-7-14)26-17-25-10-11-8-12(21)9-15(16(11)28-17)20(22,23)24;1-11(2,16)12(3,4)18-13-8-6-7-9(14)15-10(8)17-5;10-5-1-4-3-15-8(11)16-7(4)6(2-5)9(12,13)14;10-5-1-4-3-15-8(14)16-7(4)6(2-5)9(11,12)13;9-5-1-4(3-14)7(10)6(2-5)8(11,12)13;8-4-1-2-6(9)5(3-4)7(10,11)12;1-6-2-4-7(8)5-3-6;7-5-3-1-2-4-6(5)10(8)9;1-2-4-5-3-1;2-1(3)4;/h5-8,13-17,21-22H,9-12,18H2,1-4H3,(H,41,43)(H,38,40,42);2-5,10-14,18-19H,6-9,15,33H2,1H3,(H,34,36,37);8-10,13-14H,4-7H2,1-3H3,(H,27,29)(H,25,26,28);6-7,16H,1-5H3,(H2,14,15);1-3H;1-3H,(H2,14,15,16);1-3H;1-3H;6-7H,2-5,8H2,1H3;1-4H,(H,8,9);1-4H2;(H5,2,3,4);1H4/p-1
InChIKeyRENBHDKSFWRHPP-UHFFFAOYSA-M
XLogP36.71
TPSA652.15 Ų
H-Bond Donors13
H-Bond Acceptors38
Rotatable Bonds25
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003589.84
LogP ≤ 536.71
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160633542?
The IUPAC name of CID 160633542 (CID 160633542) is not available.
What is the SMILES notation for CID 160633542?
The canonical SMILES for CID 160633542 is C.C1CCOC1.CC(C)(C)OC(=O)NC1CCC(Nc2ncc3cc(Br)cc(C(F)(F)F)c3n2)CC1.CC1CCC(N)CC1.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N)CC3)ncc2c1.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2c1.COc1nc(N)ccc1[B]OC(C)(C)C(C)(C)O.Fc1ccc(Br)cc1C(F)(F)F.Fc1ncc2cc(Br)cc(C(F)(F)F)c2n1.Nc1ncc2cc(Br)cc(C(F)(F)F)c2n1.O=Cc1cc(Br)cc(C(F)(F)F)c1F.O=S([O-])c1ccccc1Cl.[H]N=C(N)N.
What is the InChIKey of CID 160633542?
The InChIKey is RENBHDKSFWRHPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H35ClF3N5O5S.C28H27ClF3N5O3S.C20H24BrF3N4O2.C12H20BN2O3.C9H3BrF4N2.C9H5BrF3N3.C8H3BrF4O.C7H3BrF4.C7H15N.C6H5ClO2S.C4H8O.CH5N3.CH4/c1-32(2,3)47-31(43)41-22-11-9-21(10-12-22)40-30-38-17-20-15-19(16-25(28(20)42-30)33(35,36)37)24-14-13-23(39-29(24)46-4)18-48(44,45)27-8-6-5-7-26(27)34;1-40-26-21(11-10-20(35-26)15-41(38,39)24-5-3-2-4-23(24)29)16-12-17-14-34-27(36-19-8-6-18(33)7-9-19)37-25(17)22(13-16)28(30,31)32;1-19(2,3)30-18(29)27-14-6-4-13(5-7-14)26-17-25-10-11-8-12(21)9-15(16(11)28-17)20(22,23)24;1-11(2,16)12(3,4)18-13-8-6-7-9(14)15-10(8)17-5;10-5-1-4-3-15-8(11)16-7(4)6(2-5)9(12,13)14;10-5-1-4-3-15-8(14)16-7(4)6(2-5)9(11,12)13;9-5-1-4(3-14)7(10)6(2-5)8(11,12)13;8-4-1-2-6(9)5(3-4)7(10,11)12;1-6-2-4-7(8)5-3-6;7-5-3-1-2-4-6(5)10(8)9;1-2-4-5-3-1;2-1(3)4;/h5-8,13-17,21-22H,9-12,18H2,1-4H3,(H,41,43)(H,38,40,42);2-5,10-14,18-19H,6-9,15,33H2,1H3,(H,34,36,37);8-10,13-14H,4-7H2,1-3H3,(H,27,29)(H,25,26,28);6-7,16H,1-5H3,(H2,14,15);1-3H;1-3H,(H2,14,15,16);1-3H;1-3H;6-7H,2-5,8H2,1H3;1-4H,(H,8,9);1-4H2;(H5,2,3,4);1H4/p-1.
What are the key properties of CID 160633542?
CID 160633542 has a molecular weight of 3589.84 g/mol, XLogP of 36.71, 25 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160633542 is sourced from PubChem (CID 160633542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).