CID 158386040

C112H108BF5ILiN11O16S2 — CID 158386040

IUPAC—
SMILESCC(=O)c1ccc2c(-c3ccc(F)cc3)cn(C(=O)OC(C)(C)C)c2c1.CC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1.CC(=O)c1ccc2c(c1)CC=C2c1ccc(F)cc1.O.O=C(O)c1ccc2c(c1)CC=C2c1ccc(F)cc1.O=C(c1ccc2c(-c3ccc(F)cc3)c[nH]c2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O[B]Oc1ccc(F)cc1.[Li+].[OH-]
InChIInChI=1S/C26H24FN5O2S.C21H20FNO3.C17H13FO.C16H11FO2.C15H16INO3.C11H16N4OS.C6H5BFO2.Li.2H2O/c27-19-4-1-17(2-5-19)22-14-29-23-13-18(3-6-21(22)23)25(33)32-15-20(16-32)30-8-10-31(11-9-30)26(34)24-28-7-12-35-24;1-13(24)15-7-10-17-18(14-5-8-16(22)9-6-14)12-23(19(17)11-15)20(25)26-21(2,3)4;1-11(19)13-4-8-17-14(10-13)5-9-16(17)12-2-6-15(18)7-3-12;17-13-5-1-10(2-6-13)14-7-3-11-9-12(16(18)19)4-8-15(11)14;1-9(18)10-5-6-11-12(16)8-17(13(11)7-10)14(19)20-15(2,3)4;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;8-5-1-3-6(4-2-5)10-7-9;;;/h1-7,12-14,20,29H,8-11,15-16H2;5-12H,1-4H3;2-4,6-10H,5H2,1H3;1-2,4-9H,3H2,(H,18,19);5-8H,1-4H3;1,6,9,12H,2-5,7-8H2;1-4,9H;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyWQGVQELBTPATES-UHFFFAOYSA-M
MW2167.94 g/mol
LogP17.51
Rot. Bonds15

About CID 158386040

CID 158386040 (PubChem CID 158386040) has the molecular formula C112H108BF5ILiN11O16S2 and a molecular weight of 2167.94 g/mol.

Molecular Properties

Compound NameCID 158386040
PubChem CID158386040
Molecular FormulaC112H108BF5ILiN11O16S2
Molecular Weight2167.94 g/mol
Exact Mass2166.66
IUPAC Name—
SMILESCC(=O)c1ccc2c(-c3ccc(F)cc3)cn(C(=O)OC(C)(C)C)c2c1.CC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1.CC(=O)c1ccc2c(c1)CC=C2c1ccc(F)cc1.O.O=C(O)c1ccc2c(c1)CC=C2c1ccc(F)cc1.O=C(c1ccc2c(-c3ccc(F)cc3)c[nH]c2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O[B]Oc1ccc(F)cc1.[Li+].[OH-]
InChIInChI=1S/C26H24FN5O2S.C21H20FNO3.C17H13FO.C16H11FO2.C15H16INO3.C11H16N4OS.C6H5BFO2.Li.2H2O/c27-19-4-1-17(2-5-19)22-14-29-23-13-18(3-6-21(22)23)25(33)32-15-20(16-32)30-8-10-31(11-9-30)26(34)24-28-7-12-35-24;1-13(24)15-7-10-17-18(14-5-8-16(22)9-6-14)12-23(19(17)11-15)20(25)26-21(2,3)4;1-11(19)13-4-8-17-14(10-13)5-9-16(17)12-2-6-15(18)7-3-12;17-13-5-1-10(2-6-13)14-7-3-11-9-12(16(18)19)4-8-15(11)14;1-9(18)10-5-6-11-12(16)8-17(13(11)7-10)14(19)20-15(2,3)4;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;8-5-1-3-6(4-2-5)10-7-9;;;/h1-7,12-14,20,29H,8-11,15-16H2;5-12H,1-4H3;2-4,6-10H,5H2,1H3;1-2,4-9H,3H2,(H,18,19);5-8H,1-4H3;1,6,9,12H,2-5,7-8H2;1-4,9H;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyWQGVQELBTPATES-UHFFFAOYSA-M
XLogP17.51
TPSA362.94 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002167.94
LogP ≤ 517.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158386040?
The IUPAC name of CID 158386040 (CID 158386040) is not available.
What is the SMILES notation for CID 158386040?
The canonical SMILES for CID 158386040 is CC(=O)c1ccc2c(-c3ccc(F)cc3)cn(C(=O)OC(C)(C)C)c2c1.CC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1.CC(=O)c1ccc2c(c1)CC=C2c1ccc(F)cc1.O.O=C(O)c1ccc2c(c1)CC=C2c1ccc(F)cc1.O=C(c1ccc2c(-c3ccc(F)cc3)c[nH]c2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O[B]Oc1ccc(F)cc1.[Li+].[OH-].
What is the InChIKey of CID 158386040?
The InChIKey is WQGVQELBTPATES-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24FN5O2S.C21H20FNO3.C17H13FO.C16H11FO2.C15H16INO3.C11H16N4OS.C6H5BFO2.Li.2H2O/c27-19-4-1-17(2-5-19)22-14-29-23-13-18(3-6-21(22)23)25(33)32-15-20(16-32)30-8-10-31(11-9-30)26(34)24-28-7-12-35-24;1-13(24)15-7-10-17-18(14-5-8-16(22)9-6-14)12-23(19(17)11-15)20(25)26-21(2,3)4;1-11(19)13-4-8-17-14(10-13)5-9-16(17)12-2-6-15(18)7-3-12;17-13-5-1-10(2-6-13)14-7-3-11-9-12(16(18)19)4-8-15(11)14;1-9(18)10-5-6-11-12(16)8-17(13(11)7-10)14(19)20-15(2,3)4;16-11(10-13-1-6-17-10)15-4-2-14(3-5-15)9-7-12-8-9;8-5-1-3-6(4-2-5)10-7-9;;;/h1-7,12-14,20,29H,8-11,15-16H2;5-12H,1-4H3;2-4,6-10H,5H2,1H3;1-2,4-9H,3H2,(H,18,19);5-8H,1-4H3;1,6,9,12H,2-5,7-8H2;1-4,9H;;2*1H2/q;;;;;;;+1;;/p-1.
What are the key properties of CID 158386040?
CID 158386040 has a molecular weight of 2167.94 g/mol, XLogP of 17.51, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158386040 is sourced from PubChem (CID 158386040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).