CID 161032137

C130H166B3Br4ClF7N24O15S+ — CID 161032137

IUPAC—
SMILESC1CCNC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)cc(NC3(CN4CCCC4)COC3)c2)OC1(C)C.C[S+](C)(C)=O.Fc1cc(Br)cc(N2CC23COC3)c1.Fc1cc(Br)cc(N=C2COC2)c1.Fc1cc(Br)cc(NC2(CN3CCCC3)COC2)c1.Nc1cc(F)cc(Br)c1.Nc1ncnc2ccc(-c3cc(F)cc(NC4(CN5CCCC5)COC4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(NC4(CN5CCCC5)COC4)c3)nc12.Nc1ncnc2ccc(Cl)nc12.O=C1COC1
InChIInChI=1S/2C21H23FN6O.C20H30BFN2O3.C14H18BrFN2O.C12H24B2O4.C10H9BrFNO.C9H7BrFNO.C7H5ClN4.C6H5BrFN.C4H9N.C3H4O2.C3H9OS/c2*22-15-7-14(17-3-4-18-19(26-17)20(23)25-13-24-18)8-16(9-15)27-21(11-29-12-21)10-28-5-1-2-6-28;1-18(2)19(3,4)27-21(26-18)15-9-16(22)11-17(10-15)23-20(13-25-14-20)12-24-7-5-6-8-24;15-11-5-12(16)7-13(6-11)17-14(9-19-10-14)8-18-3-1-2-4-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-7-1-8(12)3-9(2-7)13-4-10(13)5-14-6-10;10-6-1-7(11)3-8(2-6)12-9-4-13-5-9;8-5-2-1-4-6(12-5)7(9)11-3-10-4;7-4-1-5(8)3-6(9)2-4;1-2-4-5-3-1;4-3-1-5-2-3;1-5(2,3)4/h2*3-4,7-9,13,27H,1-2,5-6,10-12H2,(H2,23,24,25);9-11,23H,5-8,12-14H2,1-4H3;5-7,17H,1-4,8-10H2;1-8H3;1-3H,4-6H2;1-3H,4-5H2;1-3H,(H2,9,10,11);1-3H,9H2;5H,1-4H2;1-2H2;1-3H3/q;;;;;;;;;;;+1
InChIKeyTZTIZJDFHHBBKN-UHFFFAOYSA-N
MW2857.47 g/mol
LogP21.52
Rot. Bonds22

About CID 161032137

CID 161032137 (PubChem CID 161032137) has the molecular formula C130H166B3Br4ClF7N24O15S+ and a molecular weight of 2857.47 g/mol.

Molecular Properties

Compound NameCID 161032137
PubChem CID161032137
Molecular FormulaC130H166B3Br4ClF7N24O15S+
Molecular Weight2857.47 g/mol
Exact Mass2851.93
IUPAC Name—
SMILESC1CCNC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)cc(NC3(CN4CCCC4)COC3)c2)OC1(C)C.C[S+](C)(C)=O.Fc1cc(Br)cc(N2CC23COC3)c1.Fc1cc(Br)cc(N=C2COC2)c1.Fc1cc(Br)cc(NC2(CN3CCCC3)COC2)c1.Nc1cc(F)cc(Br)c1.Nc1ncnc2ccc(-c3cc(F)cc(NC4(CN5CCCC5)COC4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(NC4(CN5CCCC5)COC4)c3)nc12.Nc1ncnc2ccc(Cl)nc12.O=C1COC1
InChIInChI=1S/2C21H23FN6O.C20H30BFN2O3.C14H18BrFN2O.C12H24B2O4.C10H9BrFNO.C9H7BrFNO.C7H5ClN4.C6H5BrFN.C4H9N.C3H4O2.C3H9OS/c2*22-15-7-14(17-3-4-18-19(26-17)20(23)25-13-24-18)8-16(9-15)27-21(11-29-12-21)10-28-5-1-2-6-28;1-18(2)19(3,4)27-21(26-18)15-9-16(22)11-17(10-15)23-20(13-25-14-20)12-24-7-5-6-8-24;15-11-5-12(16)7-13(6-11)17-14(9-19-10-14)8-18-3-1-2-4-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-7-1-8(12)3-9(2-7)13-4-10(13)5-14-6-10;10-6-1-7(11)3-8(2-6)12-9-4-13-5-9;8-5-2-1-4-6(12-5)7(9)11-3-10-4;7-4-1-5(8)3-6(9)2-4;1-2-4-5-3-1;4-3-1-5-2-3;1-5(2,3)4/h2*3-4,7-9,13,27H,1-2,5-6,10-12H2,(H2,23,24,25);9-11,23H,5-8,12-14H2,1-4H3;5-7,17H,1-4,8-10H2;1-8H3;1-3H,4-6H2;1-3H,4-5H2;1-3H,(H2,9,10,11);1-3H,9H2;5H,1-4H2;1-2H2;1-3H3/q;;;;;;;;;;;+1
InChIKeyTZTIZJDFHHBBKN-UHFFFAOYSA-N
XLogP21.52
TPSA462.70 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds22
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002857.47
LogP ≤ 521.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161032137?
The IUPAC name of CID 161032137 (CID 161032137) is not available.
What is the SMILES notation for CID 161032137?
The canonical SMILES for CID 161032137 is C1CCNC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)cc(NC3(CN4CCCC4)COC3)c2)OC1(C)C.C[S+](C)(C)=O.Fc1cc(Br)cc(N2CC23COC3)c1.Fc1cc(Br)cc(N=C2COC2)c1.Fc1cc(Br)cc(NC2(CN3CCCC3)COC2)c1.Nc1cc(F)cc(Br)c1.Nc1ncnc2ccc(-c3cc(F)cc(NC4(CN5CCCC5)COC4)c3)nc12.Nc1ncnc2ccc(-c3cc(F)cc(NC4(CN5CCCC5)COC4)c3)nc12.Nc1ncnc2ccc(Cl)nc12.O=C1COC1.
What is the InChIKey of CID 161032137?
The InChIKey is TZTIZJDFHHBBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23FN6O.C20H30BFN2O3.C14H18BrFN2O.C12H24B2O4.C10H9BrFNO.C9H7BrFNO.C7H5ClN4.C6H5BrFN.C4H9N.C3H4O2.C3H9OS/c2*22-15-7-14(17-3-4-18-19(26-17)20(23)25-13-24-18)8-16(9-15)27-21(11-29-12-21)10-28-5-1-2-6-28;1-18(2)19(3,4)27-21(26-18)15-9-16(22)11-17(10-15)23-20(13-25-14-20)12-24-7-5-6-8-24;15-11-5-12(16)7-13(6-11)17-14(9-19-10-14)8-18-3-1-2-4-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-7-1-8(12)3-9(2-7)13-4-10(13)5-14-6-10;10-6-1-7(11)3-8(2-6)12-9-4-13-5-9;8-5-2-1-4-6(12-5)7(9)11-3-10-4;7-4-1-5(8)3-6(9)2-4;1-2-4-5-3-1;4-3-1-5-2-3;1-5(2,3)4/h2*3-4,7-9,13,27H,1-2,5-6,10-12H2,(H2,23,24,25);9-11,23H,5-8,12-14H2,1-4H3;5-7,17H,1-4,8-10H2;1-8H3;1-3H,4-6H2;1-3H,4-5H2;1-3H,(H2,9,10,11);1-3H,9H2;5H,1-4H2;1-2H2;1-3H3/q;;;;;;;;;;;+1.
What are the key properties of CID 161032137?
CID 161032137 has a molecular weight of 2857.47 g/mol, XLogP of 21.52, 22 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161032137 is sourced from PubChem (CID 161032137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).