CID 159116530

C116H107BF15IN13O14S2 — CID 159116530

IUPAC—
SMILESC.CC(=O)c1ccc2c(-c3cccc(C(F)(F)F)c3)c[nH]c2c1.CC(=O)c1ccc2c(-c3cccc(C(F)(F)F)c3)cn(C(=O)OC(C)(C)C)c2c1.CC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1.O=C(O)c1ccc2c(-c3cccc(C(F)(F)F)c3)c[nH]c2c1.O=C(c1ccc2c(-c3cccc(C(F)(F)F)c3)c[nH]c2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O[B]Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H24F3N5O2S.C22H20F3NO3.C17H12F3NO.C16H10F3NO2.C15H16INO3.C11H16N4OS.C7H5BF3O2.CH4/c28-27(29,30)19-3-1-2-17(12-19)22-14-32-23-13-18(4-5-21(22)23)25(36)35-15-20(16-35)33-7-9-34(10-8-33)26(37)24-31-6-11-38-24;1-13(27)14-8-9-17-18(15-6-5-7-16(10-15)22(23,24)25)12-26(19(17)11-14)20(28)29-21(2,3)4;1-10(22)11-5-6-14-15(9-21-16(14)8-11)12-3-2-4-13(7-12)17(18,19)20;17-16(18,19)11-3-1-2-9(6-11)13-8-20-14-7-10(15(21)22)4-5-12(13)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;9-7(10,11)5-2-1-3-6(4-5)13-8-12;/h1-6,11-14,20,32H,7-10,15-16H2;5-12H,1-4H3;2-9,21H,1H3;1-8,20H,(H,21,22);5-8H,1-4H3;1,6,9,12H,2-5,7-8H2;1-4,12H;1H4
InChIKeyPUISSYVSHJVVPJ-UHFFFAOYSA-N
MW2394.03 g/mol
LogP26.86
Rot. Bonds15

About CID 159116530

CID 159116530 (PubChem CID 159116530) has the molecular formula C116H107BF15IN13O14S2 and a molecular weight of 2394.03 g/mol.

Molecular Properties

Compound NameCID 159116530
PubChem CID159116530
Molecular FormulaC116H107BF15IN13O14S2
Molecular Weight2394.03 g/mol
Exact Mass2392.64
IUPAC Name—
SMILESC.CC(=O)c1ccc2c(-c3cccc(C(F)(F)F)c3)c[nH]c2c1.CC(=O)c1ccc2c(-c3cccc(C(F)(F)F)c3)cn(C(=O)OC(C)(C)C)c2c1.CC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1.O=C(O)c1ccc2c(-c3cccc(C(F)(F)F)c3)c[nH]c2c1.O=C(c1ccc2c(-c3cccc(C(F)(F)F)c3)c[nH]c2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O[B]Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H24F3N5O2S.C22H20F3NO3.C17H12F3NO.C16H10F3NO2.C15H16INO3.C11H16N4OS.C7H5BF3O2.CH4/c28-27(29,30)19-3-1-2-17(12-19)22-14-32-23-13-18(4-5-21(22)23)25(36)35-15-20(16-35)33-7-9-34(10-8-33)26(37)24-31-6-11-38-24;1-13(27)14-8-9-17-18(15-6-5-7-16(10-15)22(23,24)25)12-26(19(17)11-14)20(28)29-21(2,3)4;1-10(22)11-5-6-14-15(9-21-16(14)8-11)12-3-2-4-13(7-12)17(18,19)20;17-16(18,19)11-3-1-2-9(6-11)13-8-20-14-7-10(15(21)22)4-5-12(13)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;9-7(10,11)5-2-1-3-6(4-5)13-8-12;/h1-6,11-14,20,32H,7-10,15-16H2;5-12H,1-4H3;2-9,21H,1H3;1-8,20H,(H,21,22);5-8H,1-4H3;1,6,9,12H,2-5,7-8H2;1-4,12H;1H4
InChIKeyPUISSYVSHJVVPJ-UHFFFAOYSA-N
XLogP26.86
TPSA333.02 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002394.03
LogP ≤ 526.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

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 159116530?
The IUPAC name of CID 159116530 (CID 159116530) is not available.
What is the SMILES notation for CID 159116530?
The canonical SMILES for CID 159116530 is C.CC(=O)c1ccc2c(-c3cccc(C(F)(F)F)c3)c[nH]c2c1.CC(=O)c1ccc2c(-c3cccc(C(F)(F)F)c3)cn(C(=O)OC(C)(C)C)c2c1.CC(=O)c1ccc2c(I)cn(C(=O)OC(C)(C)C)c2c1.O=C(O)c1ccc2c(-c3cccc(C(F)(F)F)c3)c[nH]c2c1.O=C(c1ccc2c(-c3cccc(C(F)(F)F)c3)c[nH]c2c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C(c1nccs1)N1CCN(C2CNC2)CC1.O[B]Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of CID 159116530?
The InChIKey is PUISSYVSHJVVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2S.C22H20F3NO3.C17H12F3NO.C16H10F3NO2.C15H16INO3.C11H16N4OS.C7H5BF3O2.CH4/c28-27(29,30)19-3-1-2-17(12-19)22-14-32-23-13-18(4-5-21(22)23)25(36)35-15-20(16-35)33-7-9-34(10-8-33)26(37)24-31-6-11-38-24;1-13(27)14-8-9-17-18(15-6-5-7-16(10-15)22(23,24)25)12-26(19(17)11-14)20(28)29-21(2,3)4;1-10(22)11-5-6-14-15(9-21-16(14)8-11)12-3-2-4-13(7-12)17(18,19)20;17-16(18,19)11-3-1-2-9(6-11)13-8-20-14-7-10(15(21)22)4-5-12(13)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;9-7(10,11)5-2-1-3-6(4-5)13-8-12;/h1-6,11-14,20,32H,7-10,15-16H2;5-12H,1-4H3;2-9,21H,1H3;1-8,20H,(H,21,22);5-8H,1-4H3;1,6,9,12H,2-5,7-8H2;1-4,12H;1H4.
What are the key properties of CID 159116530?
CID 159116530 has a molecular weight of 2394.03 g/mol, XLogP of 26.86, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159116530 is sourced from PubChem (CID 159116530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).