CID 159687182

C123H149B2Br2Cl7F2N8NaO19S2Sn — CID 159687182

IUPAC—
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1ccc(C)c(Cl)n1.CC1(C)OB(c2csc3c(F)cccc23)OC1(C)C.COc1ccc(C(=O)CCC(O)c2ccc(C)c(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(O)c2ccc(C)c(Cl)n2)cc1OC.COc1ccc(C(=O)O)cc1OC.Cc1ccc(C(=O)CBr)nc1Cl.Cc1ccc(C(O)CBr)nc1Cl.Cc1ccc(C(O)CN)nc1Cl.Cc1ccc(Cl)nc1Cl.[B].[H-].[Na+]
InChIInChI=1S/C26H24FNO4S.C18H20ClNO4.C14H16BFO2S.C10H12ClNO.C9H10O4.C8H9BrClNO.C8H7BrClNO.C8H11ClN2O.C6H5Cl2N.C4H7O.3C4H9.B.Na.Sn.H/c1-15-7-9-20(28-25(15)18-14-33-26-17(18)5-4-6-19(26)27)22(30)11-10-21(29)16-8-12-23(31-2)24(13-16)32-3;1-11-4-6-13(20-18(11)19)15(22)8-7-14(21)12-5-9-16(23-2)17(10-12)24-3;1-13(2)14(3,4)18-15(17-13)10-8-19-12-9(10)6-5-7-11(12)16;1-4-13-8(3)9-6-5-7(2)10(11)12-9;1-12-7-4-3-6(9(10)11)5-8(7)13-2;2*1-5-2-3-6(7(12)4-9)11-8(5)10;1-5-2-3-6(7(12)4-10)11-8(5)9;1-4-2-3-5(7)9-6(4)8;1-3-5-4-2;3*1-3-4-2;;;;/h4-9,12-14,22,30H,10-11H2,1-3H3;4-6,9-10,15,22H,7-8H2,1-3H3;5-8H,1-4H3;5-6H,3-4H2,1-2H3;3-5H,1-2H3,(H,10,11);2-3,7,12H,4H2,1H3;2-3H,4H2,1H3;2-3,7,12H,4,10H2,1H3;2-3H,1H3;1,4H2,2H3;3*1,3-4H2,2H3;;;;/q;;;;;;;;;;;;;;+1;;-1
InChIKeyZUYCETMCKROYDT-UHFFFAOYSA-N
MW2717.02 g/mol
LogP29.16
Rot. Bonds40

About CID 159687182

CID 159687182 (PubChem CID 159687182) has the molecular formula C123H149B2Br2Cl7F2N8NaO19S2Sn and a molecular weight of 2717.02 g/mol.

Molecular Properties

Compound NameCID 159687182
PubChem CID159687182
Molecular FormulaC123H149B2Br2Cl7F2N8NaO19S2Sn
Molecular Weight2717.02 g/mol
Exact Mass2711.56
IUPAC Name—
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1ccc(C)c(Cl)n1.CC1(C)OB(c2csc3c(F)cccc23)OC1(C)C.COc1ccc(C(=O)CCC(O)c2ccc(C)c(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(O)c2ccc(C)c(Cl)n2)cc1OC.COc1ccc(C(=O)O)cc1OC.Cc1ccc(C(=O)CBr)nc1Cl.Cc1ccc(C(O)CBr)nc1Cl.Cc1ccc(C(O)CN)nc1Cl.Cc1ccc(Cl)nc1Cl.[B].[H-].[Na+]
InChIInChI=1S/C26H24FNO4S.C18H20ClNO4.C14H16BFO2S.C10H12ClNO.C9H10O4.C8H9BrClNO.C8H7BrClNO.C8H11ClN2O.C6H5Cl2N.C4H7O.3C4H9.B.Na.Sn.H/c1-15-7-9-20(28-25(15)18-14-33-26-17(18)5-4-6-19(26)27)22(30)11-10-21(29)16-8-12-23(31-2)24(13-16)32-3;1-11-4-6-13(20-18(11)19)15(22)8-7-14(21)12-5-9-16(23-2)17(10-12)24-3;1-13(2)14(3,4)18-15(17-13)10-8-19-12-9(10)6-5-7-11(12)16;1-4-13-8(3)9-6-5-7(2)10(11)12-9;1-12-7-4-3-6(9(10)11)5-8(7)13-2;2*1-5-2-3-6(7(12)4-9)11-8(5)10;1-5-2-3-6(7(12)4-10)11-8(5)9;1-4-2-3-5(7)9-6(4)8;1-3-5-4-2;3*1-3-4-2;;;;/h4-9,12-14,22,30H,10-11H2,1-3H3;4-6,9-10,15,22H,7-8H2,1-3H3;5-8H,1-4H3;5-6H,3-4H2,1-2H3;3-5H,1-2H3,(H,10,11);2-3,7,12H,4H2,1H3;2-3H,4H2,1H3;2-3,7,12H,4,10H2,1H3;2-3H,1H3;1,4H2,2H3;3*1,3-4H2,2H3;;;;/q;;;;;;;;;;;;;;+1;;-1
InChIKeyZUYCETMCKROYDT-UHFFFAOYSA-N
XLogP29.16
TPSA377.98 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002717.02
LogP ≤ 529.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159687182?
The IUPAC name of CID 159687182 (CID 159687182) is not available.
What is the SMILES notation for CID 159687182?
The canonical SMILES for CID 159687182 is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1ccc(C)c(Cl)n1.CC1(C)OB(c2csc3c(F)cccc23)OC1(C)C.COc1ccc(C(=O)CCC(O)c2ccc(C)c(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(O)c2ccc(C)c(Cl)n2)cc1OC.COc1ccc(C(=O)O)cc1OC.Cc1ccc(C(=O)CBr)nc1Cl.Cc1ccc(C(O)CBr)nc1Cl.Cc1ccc(C(O)CN)nc1Cl.Cc1ccc(Cl)nc1Cl.[B].[H-].[Na+].
What is the InChIKey of CID 159687182?
The InChIKey is ZUYCETMCKROYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4S.C18H20ClNO4.C14H16BFO2S.C10H12ClNO.C9H10O4.C8H9BrClNO.C8H7BrClNO.C8H11ClN2O.C6H5Cl2N.C4H7O.3C4H9.B.Na.Sn.H/c1-15-7-9-20(28-25(15)18-14-33-26-17(18)5-4-6-19(26)27)22(30)11-10-21(29)16-8-12-23(31-2)24(13-16)32-3;1-11-4-6-13(20-18(11)19)15(22)8-7-14(21)12-5-9-16(23-2)17(10-12)24-3;1-13(2)14(3,4)18-15(17-13)10-8-19-12-9(10)6-5-7-11(12)16;1-4-13-8(3)9-6-5-7(2)10(11)12-9;1-12-7-4-3-6(9(10)11)5-8(7)13-2;2*1-5-2-3-6(7(12)4-9)11-8(5)10;1-5-2-3-6(7(12)4-10)11-8(5)9;1-4-2-3-5(7)9-6(4)8;1-3-5-4-2;3*1-3-4-2;;;;/h4-9,12-14,22,30H,10-11H2,1-3H3;4-6,9-10,15,22H,7-8H2,1-3H3;5-8H,1-4H3;5-6H,3-4H2,1-2H3;3-5H,1-2H3,(H,10,11);2-3,7,12H,4H2,1H3;2-3H,4H2,1H3;2-3,7,12H,4,10H2,1H3;2-3H,1H3;1,4H2,2H3;3*1,3-4H2,2H3;;;;/q;;;;;;;;;;;;;;+1;;-1.
What are the key properties of CID 159687182?
CID 159687182 has a molecular weight of 2717.02 g/mol, XLogP of 29.16, 40 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159687182 is sourced from PubChem (CID 159687182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).