CID 159520173

C158H200F28O34S22 — CID 159520173

IUPAC—
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCCCCCCCCCC[S+](CCCCCCCCCCCC)CC(=O)c1ccccc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCC[S+](CCCC)CC(=O)c1ccccc1.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCC2)c2ccccc12.Sc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H57OS.C20H29OS.C18H23OS.C18H14S2.C16H25OS.C14H14OS.C12H15OS.7C4H3F4O4S2/c1-3-5-7-9-11-13-15-17-19-24-28-34(30-32(33)31-26-22-21-23-27-31)29-25-20-18-16-14-12-10-8-6-4-2;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;7*1-2-13(9,10)3(5,6)4(7,8)14(2,11)12/h21-23,26-27H,3-20,24-25,28-30H2,1-2H3;10-13,16H,3-9,14-15H2,1-2H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-14H;7-11H,3-6,12-14H2,1-2H3;1-2,5-8H,3-4,9-10H2;1-3,6-7H,4-5,8-10H2;7*1H3/q3*+1;;+1;;+1;7*-1/p+2
InChIKeyMBSAPHBOFYHJMI-UHFFFAOYSA-P
MW3880.72 g/mol
LogP38.66
Rot. Bonds50

About CID 159520173

CID 159520173 (PubChem CID 159520173) has the molecular formula C158H200F28O34S22 and a molecular weight of 3880.72 g/mol.

Molecular Properties

Compound NameCID 159520173
PubChem CID159520173
Molecular FormulaC158H200F28O34S22
Molecular Weight3880.72 g/mol
Exact Mass3876.73
IUPAC Name—
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCCCCCCCCCC[S+](CCCCCCCCCCCC)CC(=O)c1ccccc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCC[S+](CCCC)CC(=O)c1ccccc1.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCC2)c2ccccc12.Sc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H57OS.C20H29OS.C18H23OS.C18H14S2.C16H25OS.C14H14OS.C12H15OS.7C4H3F4O4S2/c1-3-5-7-9-11-13-15-17-19-24-28-34(30-32(33)31-26-22-21-23-27-31)29-25-20-18-16-14-12-10-8-6-4-2;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;7*1-2-13(9,10)3(5,6)4(7,8)14(2,11)12/h21-23,26-27H,3-20,24-25,28-30H2,1-2H3;10-13,16H,3-9,14-15H2,1-2H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-14H;7-11H,3-6,12-14H2,1-2H3;1-2,5-8H,3-4,9-10H2;1-3,6-7H,4-5,8-10H2;7*1H3/q3*+1;;+1;;+1;7*-1/p+2
InChIKeyMBSAPHBOFYHJMI-UHFFFAOYSA-P
XLogP38.66
TPSA575.70 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds50
Heavy Atoms242
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003880.72
LogP ≤ 538.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159520173?
The IUPAC name of CID 159520173 (CID 159520173) is not available.
What is the SMILES notation for CID 159520173?
The canonical SMILES for CID 159520173 is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCCCCCCCCCC[S+](CCCCCCCCCCCC)CC(=O)c1ccccc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCC[S+](CCCC)CC(=O)c1ccccc1.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)S1(=O)=O.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCC2)c2ccccc12.Sc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 159520173?
The InChIKey is MBSAPHBOFYHJMI-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H57OS.C20H29OS.C18H23OS.C18H14S2.C16H25OS.C14H14OS.C12H15OS.7C4H3F4O4S2/c1-3-5-7-9-11-13-15-17-19-24-28-34(30-32(33)31-26-22-21-23-27-31)29-25-20-18-16-14-12-10-8-6-4-2;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;7*1-2-13(9,10)3(5,6)4(7,8)14(2,11)12/h21-23,26-27H,3-20,24-25,28-30H2,1-2H3;10-13,16H,3-9,14-15H2,1-2H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-14H;7-11H,3-6,12-14H2,1-2H3;1-2,5-8H,3-4,9-10H2;1-3,6-7H,4-5,8-10H2;7*1H3/q3*+1;;+1;;+1;7*-1/p+2.
What are the key properties of CID 159520173?
CID 159520173 has a molecular weight of 3880.72 g/mol, XLogP of 38.66, 50 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159520173 is sourced from PubChem (CID 159520173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).