CID 159018792

C132H118B3Br2Cl6F5N8Na2O17S6 — CID 159018792

IUPAC—
SMILESC=C(OCC)c1cc(OCc2ccc(OC)cc2)cc(-c2csc3c(F)cccc23)n1.CC1(C)OB(c2csc3c(F)cccc23)OC1(C)C.COc1ccc(CO)cc1.COc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CBr)c2)cc1.COc1ccc(COc2cc(C(=O)CBr)nc(-c3csc4c(F)cccc34)c2)cc1.COc1ccc(COc2cc(Cl)nc(-c3csc4c(F)cccc34)c2)cc1.COc1ccc(COc2cc(Cl)nc(Cl)c2)cc1.Clc1cc(Cl)nc(Cl)c1.N.[B].[B]=NS.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C25H22FNO3S.C23H19BrFNO3S.C23H17BrFNO3S.C21H15ClFNO2S.C14H16BFO2S.C13H11Cl2NO2.C8H10O2.C5H2Cl3N.BHNS.B.H3N.2Na.2H/c1-4-29-16(2)23-12-19(30-14-17-8-10-18(28-3)11-9-17)13-24(27-23)21-15-31-25-20(21)6-5-7-22(25)26;2*1-28-15-7-5-14(6-8-15)12-29-16-9-20(26-21(10-16)22(27)11-24)18-13-30-23-17(18)3-2-4-19(23)25;1-25-14-7-5-13(6-8-14)11-26-15-9-19(24-20(22)10-15)17-12-27-21-16(17)3-2-4-18(21)23;1-13(2)14(3,4)18-15(17-13)10-8-19-12-9(10)6-5-7-11(12)16;1-17-10-4-2-9(3-5-10)8-18-11-6-12(14)16-13(15)7-11;1-10-8-4-2-7(6-9)3-5-8;6-3-1-4(7)9-5(8)2-3;1-2-3;;;;;;/h5-13,15H,2,4,14H2,1,3H3;2-10,13,22,27H,11-12H2,1H3;2-10,13H,11-12H2,1H3;2-10,12H,11H2,1H3;5-8H,1-4H3;2-7H,8H2,1H3;2-5,9H,6H2,1H3;1-2H;3H;;1H3;;;;/q;;;;;;;;;;;2*+1;2*-1
InChIKeySFMDHTDLZZHKJM-UHFFFAOYSA-N
MW2826.77 g/mol
LogP31.17
Rot. Bonds34

About CID 159018792

CID 159018792 (PubChem CID 159018792) has the molecular formula C132H118B3Br2Cl6F5N8Na2O17S6 and a molecular weight of 2826.77 g/mol.

Molecular Properties

Compound NameCID 159018792
PubChem CID159018792
Molecular FormulaC132H118B3Br2Cl6F5N8Na2O17S6
Molecular Weight2826.77 g/mol
Exact Mass2820.34
IUPAC Name—
SMILESC=C(OCC)c1cc(OCc2ccc(OC)cc2)cc(-c2csc3c(F)cccc23)n1.CC1(C)OB(c2csc3c(F)cccc23)OC1(C)C.COc1ccc(CO)cc1.COc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CBr)c2)cc1.COc1ccc(COc2cc(C(=O)CBr)nc(-c3csc4c(F)cccc34)c2)cc1.COc1ccc(COc2cc(Cl)nc(-c3csc4c(F)cccc34)c2)cc1.COc1ccc(COc2cc(Cl)nc(Cl)c2)cc1.Clc1cc(Cl)nc(Cl)c1.N.[B].[B]=NS.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C25H22FNO3S.C23H19BrFNO3S.C23H17BrFNO3S.C21H15ClFNO2S.C14H16BFO2S.C13H11Cl2NO2.C8H10O2.C5H2Cl3N.BHNS.B.H3N.2Na.2H/c1-4-29-16(2)23-12-19(30-14-17-8-10-18(28-3)11-9-17)13-24(27-23)21-15-31-25-20(21)6-5-7-22(25)26;2*1-28-15-7-5-14(6-8-15)12-29-16-9-20(26-21(10-16)22(27)11-24)18-13-30-23-17(18)3-2-4-19(23)25;1-25-14-7-5-13(6-8-14)11-26-15-9-19(24-20(22)10-15)17-12-27-21-16(17)3-2-4-18(21)23;1-13(2)14(3,4)18-15(17-13)10-8-19-12-9(10)6-5-7-11(12)16;1-17-10-4-2-9(3-5-10)8-18-11-6-12(14)16-13(15)7-11;1-10-8-4-2-7(6-9)3-5-8;6-3-1-4(7)9-5(8)2-3;1-2-3;;;;;;/h5-13,15H,2,4,14H2,1,3H3;2-10,13,22,27H,11-12H2,1H3;2-10,13H,11-12H2,1H3;2-10,12H,11H2,1H3;5-8H,1-4H3;2-7H,8H2,1H3;2-5,9H,6H2,1H3;1-2H;3H;;1H3;;;;/q;;;;;;;;;;;2*+1;2*-1
InChIKeySFMDHTDLZZHKJM-UHFFFAOYSA-N
XLogP31.17
TPSA311.45 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds34
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002826.77
LogP ≤ 531.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159018792?
The IUPAC name of CID 159018792 (CID 159018792) is not available.
What is the SMILES notation for CID 159018792?
The canonical SMILES for CID 159018792 is C=C(OCC)c1cc(OCc2ccc(OC)cc2)cc(-c2csc3c(F)cccc23)n1.CC1(C)OB(c2csc3c(F)cccc23)OC1(C)C.COc1ccc(CO)cc1.COc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CBr)c2)cc1.COc1ccc(COc2cc(C(=O)CBr)nc(-c3csc4c(F)cccc34)c2)cc1.COc1ccc(COc2cc(Cl)nc(-c3csc4c(F)cccc34)c2)cc1.COc1ccc(COc2cc(Cl)nc(Cl)c2)cc1.Clc1cc(Cl)nc(Cl)c1.N.[B].[B]=NS.[H-].[H-].[Na+].[Na+].
What is the InChIKey of CID 159018792?
The InChIKey is SFMDHTDLZZHKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO3S.C23H19BrFNO3S.C23H17BrFNO3S.C21H15ClFNO2S.C14H16BFO2S.C13H11Cl2NO2.C8H10O2.C5H2Cl3N.BHNS.B.H3N.2Na.2H/c1-4-29-16(2)23-12-19(30-14-17-8-10-18(28-3)11-9-17)13-24(27-23)21-15-31-25-20(21)6-5-7-22(25)26;2*1-28-15-7-5-14(6-8-15)12-29-16-9-20(26-21(10-16)22(27)11-24)18-13-30-23-17(18)3-2-4-19(23)25;1-25-14-7-5-13(6-8-14)11-26-15-9-19(24-20(22)10-15)17-12-27-21-16(17)3-2-4-18(21)23;1-13(2)14(3,4)18-15(17-13)10-8-19-12-9(10)6-5-7-11(12)16;1-17-10-4-2-9(3-5-10)8-18-11-6-12(14)16-13(15)7-11;1-10-8-4-2-7(6-9)3-5-8;6-3-1-4(7)9-5(8)2-3;1-2-3;;;;;;/h5-13,15H,2,4,14H2,1,3H3;2-10,13,22,27H,11-12H2,1H3;2-10,13H,11-12H2,1H3;2-10,12H,11H2,1H3;5-8H,1-4H3;2-7H,8H2,1H3;2-5,9H,6H2,1H3;1-2H;3H;;1H3;;;;/q;;;;;;;;;;;2*+1;2*-1.
What are the key properties of CID 159018792?
CID 159018792 has a molecular weight of 2826.77 g/mol, XLogP of 31.17, 34 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159018792 is sourced from PubChem (CID 159018792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).