CID 159552217

C104H85B2Br2F8N14O18S6 — CID 159552217

IUPAC—
SMILESBrc1csc(N2CCOCC2)n1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4csc(N5CCOCC5)n4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(B4[B]C(C)(C)C(C)(C)O4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(Br)cnc32)cc1.FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5csc(N6CCOCC6)n5)cc34)c2O1
InChIInChI=1S/C28H22F2N4O5S2.C27H25B2F2N2O5S.C21H13BrF2N2O4S.C21H16F2N4O3S.C7H9BrN2OS/c1-17-5-7-19(8-6-17)41(35,36)34-15-22(20-3-2-4-24-25(20)39-28(29,30)38-24)21-13-18(14-31-26(21)34)23-16-40-27(32-23)33-9-11-37-12-10-33;1-16-9-11-18(12-10-16)39(34,35)33-15-21(19-7-6-8-22-23(19)37-27(30,31)36-22)20-13-17(14-32-24(20)33)29-28-25(2,3)26(4,5)38-29;1-12-5-7-14(8-6-12)31(27,28)26-11-17(16-9-13(22)10-25-20(16)26)15-3-2-4-18-19(15)30-21(23,24)29-18;22-21(23)29-17-3-1-2-13(18(17)30-21)15-10-25-19-14(15)8-12(9-24-19)16-11-31-20(26-16)27-4-6-28-7-5-27;8-6-5-12-7(9-6)10-1-3-11-4-2-10/h2-8,13-16H,9-12H2,1H3;6-15H,1-5H3;2-11H,1H3;1-3,8-11H,4-7H2,(H,24,25);5H,1-4H2
InChIKeyQQQGWKZGFOWCHB-UHFFFAOYSA-N
MW2344.72 g/mol
LogP22.09
Rot. Bonds16

About CID 159552217

CID 159552217 (PubChem CID 159552217) has the molecular formula C104H85B2Br2F8N14O18S6 and a molecular weight of 2344.72 g/mol.

Molecular Properties

Compound NameCID 159552217
PubChem CID159552217
Molecular FormulaC104H85B2Br2F8N14O18S6
Molecular Weight2344.72 g/mol
Exact Mass2341.29
IUPAC Name—
SMILESBrc1csc(N2CCOCC2)n1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4csc(N5CCOCC5)n4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(B4[B]C(C)(C)C(C)(C)O4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(Br)cnc32)cc1.FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5csc(N6CCOCC6)n5)cc34)c2O1
InChIInChI=1S/C28H22F2N4O5S2.C27H25B2F2N2O5S.C21H13BrF2N2O4S.C21H16F2N4O3S.C7H9BrN2OS/c1-17-5-7-19(8-6-17)41(35,36)34-15-22(20-3-2-4-24-25(20)39-28(29,30)38-24)21-13-18(14-31-26(21)34)23-16-40-27(32-23)33-9-11-37-12-10-33;1-16-9-11-18(12-10-16)39(34,35)33-15-21(19-7-6-8-22-23(19)37-27(30,31)36-22)20-13-17(14-32-24(20)33)29-28-25(2,3)26(4,5)38-29;1-12-5-7-14(8-6-12)31(27,28)26-11-17(16-9-13(22)10-25-20(16)26)15-3-2-4-18-19(15)30-21(23,24)29-18;22-21(23)29-17-3-1-2-13(18(17)30-21)15-10-25-19-14(15)8-12(9-24-19)16-11-31-20(26-16)27-4-6-28-7-5-27;8-6-5-12-7(9-6)10-1-3-11-4-2-10/h2-8,13-16H,9-12H2,1H3;6-15H,1-5H3;2-11H,1H3;1-3,8-11H,4-7H2,(H,24,25);5H,1-4H2
InChIKeyQQQGWKZGFOWCHB-UHFFFAOYSA-N
XLogP22.09
TPSA343.71 Ų
H-Bond Donors1
H-Bond Acceptors34
Rotatable Bonds16
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002344.72
LogP ≤ 522.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1034

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 159552217?
The IUPAC name of CID 159552217 (CID 159552217) is not available.
What is the SMILES notation for CID 159552217?
The canonical SMILES for CID 159552217 is Brc1csc(N2CCOCC2)n1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4csc(N5CCOCC5)n4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(B4[B]C(C)(C)C(C)(C)O4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(Br)cnc32)cc1.FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5csc(N6CCOCC6)n5)cc34)c2O1.
What is the InChIKey of CID 159552217?
The InChIKey is QQQGWKZGFOWCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O5S2.C27H25B2F2N2O5S.C21H13BrF2N2O4S.C21H16F2N4O3S.C7H9BrN2OS/c1-17-5-7-19(8-6-17)41(35,36)34-15-22(20-3-2-4-24-25(20)39-28(29,30)38-24)21-13-18(14-31-26(21)34)23-16-40-27(32-23)33-9-11-37-12-10-33;1-16-9-11-18(12-10-16)39(34,35)33-15-21(19-7-6-8-22-23(19)37-27(30,31)36-22)20-13-17(14-32-24(20)33)29-28-25(2,3)26(4,5)38-29;1-12-5-7-14(8-6-12)31(27,28)26-11-17(16-9-13(22)10-25-20(16)26)15-3-2-4-18-19(15)30-21(23,24)29-18;22-21(23)29-17-3-1-2-13(18(17)30-21)15-10-25-19-14(15)8-12(9-24-19)16-11-31-20(26-16)27-4-6-28-7-5-27;8-6-5-12-7(9-6)10-1-3-11-4-2-10/h2-8,13-16H,9-12H2,1H3;6-15H,1-5H3;2-11H,1H3;1-3,8-11H,4-7H2,(H,24,25);5H,1-4H2.
What are the key properties of CID 159552217?
CID 159552217 has a molecular weight of 2344.72 g/mol, XLogP of 22.09, 16 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159552217 is sourced from PubChem (CID 159552217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).