CID 157474036

C165H200F42O34S22 — CID 157474036

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)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)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.7C5H3F6O4S2/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*1-2-16(12,13)4(8,9)3(6,7)5(10,11)17(2,14)15/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
InChIKeyBVJJLLYDOBHFDT-UHFFFAOYSA-P
MW4230.77 g/mol
LogP43.10
Rot. Bonds50

About CID 157474036

CID 157474036 (PubChem CID 157474036) has the molecular formula C165H200F42O34S22 and a molecular weight of 4230.77 g/mol.

Molecular Properties

Compound NameCID 157474036
PubChem CID157474036
Molecular FormulaC165H200F42O34S22
Molecular Weight4230.77 g/mol
Exact Mass4226.71
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)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)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.7C5H3F6O4S2/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*1-2-16(12,13)4(8,9)3(6,7)5(10,11)17(2,14)15/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
InChIKeyBVJJLLYDOBHFDT-UHFFFAOYSA-P
XLogP43.10
TPSA575.70 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds50
Heavy Atoms263
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004230.77
LogP ≤ 543.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

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Frequently Asked Questions

What is the IUPAC name of CID 157474036?
The IUPAC name of CID 157474036 (CID 157474036) is not available.
What is the SMILES notation for CID 157474036?
The canonical SMILES for CID 157474036 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)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S1(=O)=O.C[C-]1S(=O)(=O)C(F)(F)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 157474036?
The InChIKey is BVJJLLYDOBHFDT-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H57OS.C20H29OS.C18H23OS.C18H14S2.C16H25OS.C14H14OS.C12H15OS.7C5H3F6O4S2/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*1-2-16(12,13)4(8,9)3(6,7)5(10,11)17(2,14)15/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 157474036?
CID 157474036 has a molecular weight of 4230.77 g/mol, XLogP of 43.10, 50 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157474036 is sourced from PubChem (CID 157474036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).