CID 158229920

C130H165B3Br4ClF7N24O15S — CID 158229920

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.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.[CH2-][S+](C)(C)=O
InChIInChI=1S/2C21H23FN6O.C20H30BFN2O3.C14H18BrFN2O.C12H24B2O4.C10H9BrFNO.C9H7BrFNO.C7H5ClN4.C6H5BrFN.C4H9N.C3H4O2.C3H8OS/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;1H2,2-3H3
InChIKeyGEGFKUJPDRXQTP-UHFFFAOYSA-N
MW2856.46 g/mol
LogP21.69
Rot. Bonds22

About CID 158229920

CID 158229920 (PubChem CID 158229920) has the molecular formula C130H165B3Br4ClF7N24O15S and a molecular weight of 2856.46 g/mol.

Molecular Properties

Compound NameCID 158229920
PubChem CID158229920
Molecular FormulaC130H165B3Br4ClF7N24O15S
Molecular Weight2856.46 g/mol
Exact Mass2850.92
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.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.[CH2-][S+](C)(C)=O
InChIInChI=1S/2C21H23FN6O.C20H30BFN2O3.C14H18BrFN2O.C12H24B2O4.C10H9BrFNO.C9H7BrFNO.C7H5ClN4.C6H5BrFN.C4H9N.C3H4O2.C3H8OS/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;1H2,2-3H3
InChIKeyGEGFKUJPDRXQTP-UHFFFAOYSA-N
XLogP21.69
TPSA462.70 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds22
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002856.46
LogP ≤ 521.69
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158229920?
The IUPAC name of CID 158229920 (CID 158229920) is not available.
What is the SMILES notation for CID 158229920?
The canonical SMILES for CID 158229920 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.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.[CH2-][S+](C)(C)=O.
What is the InChIKey of CID 158229920?
The InChIKey is GEGFKUJPDRXQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23FN6O.C20H30BFN2O3.C14H18BrFN2O.C12H24B2O4.C10H9BrFNO.C9H7BrFNO.C7H5ClN4.C6H5BrFN.C4H9N.C3H4O2.C3H8OS/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;1H2,2-3H3.
What are the key properties of CID 158229920?
CID 158229920 has a molecular weight of 2856.46 g/mol, XLogP of 21.69, 22 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158229920 is sourced from PubChem (CID 158229920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).