CID 158850865

C154H187F15N20O23PdS11 — CID 158850865

IUPAC—
SMILESC.C=CC(=O)OC(=O)C=C.Cc1ccc2c(c1)C(=O)CCC2.Cc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.S.S.S.S.S.S.[2H][2H].[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)CCN1CC(=O)c1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1CC(=O)c1ccccc1.[CH3-].[CH3-].[Pd+2]
InChIInChI=1S/C38H43N7O2.C31H38N6O.C27H35N7O2.C12H11F3O3S.2C12H9F3O3S.C11H12O.C6H6O3.C2F6O5S2.CH4.2CH3.Pd.6H2S.H2/c1-27-14-15-28-11-7-13-35(33(28)21-27)44-18-16-32-34(24-44)40-38(47-26-30-12-8-17-42(30)3)41-37(32)45-20-19-43(31(23-45)22-39-2)25-36(46)29-9-5-4-6-10-29;1-22-11-12-24-8-4-10-29(27(24)17-22)36-16-13-26-28(20-36)33-31(38-21-25-9-6-14-35(25)3)34-30(26)37-15-5-7-23(19-37)18-32-2;1-28-15-22-17-34(14-13-33(22)18-25(35)20-7-4-3-5-8-20)26-23-10-11-29-16-24(23)30-27(31-26)36-19-21-9-6-12-32(21)2;3*1-8-5-6-9-3-2-4-11(10(9)7-8)18-19(16,17)12(13,14)15;1-8-5-6-9-3-2-4-11(12)10(9)7-8;1-3-5(7)9-6(8)4-2;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;;;;;;;;;;/h4-7,9-11,13-15,21,30-31H,8,12,16-20,22-26H2,1,3H3;4,8,10-12,17,23,25H,5-7,9,13-16,18-21H2,1,3H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;4-7H,2-3H2,1H3;2*2-7H,1H3;5-7H,2-4H2,1H3;3-4H,1-2H2;;1H4;2*1H3;;6*1H2;1H/q;;;;;;;;;;2*-1;+2;;;;;;;/t30-,31-;23-,25-;21-,22-;;;;;;;;;;;;;;;;;/m000................./s1/i;;;;;;;;;;;;;;;;;;;1+1D
InChIKeyIZKWEECVRCIXFL-CJRDJQOWSA-N
MW3432.45 g/mol
LogP28.27
Rot. Bonds33

About CID 158850865

CID 158850865 (PubChem CID 158850865) has the molecular formula C154H187F15N20O23PdS11 and a molecular weight of 3432.45 g/mol.

Molecular Properties

Compound NameCID 158850865
PubChem CID158850865
Molecular FormulaC154H187F15N20O23PdS11
Molecular Weight3432.45 g/mol
Exact Mass3428.99
IUPAC Name—
SMILESC.C=CC(=O)OC(=O)C=C.Cc1ccc2c(c1)C(=O)CCC2.Cc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.S.S.S.S.S.S.[2H][2H].[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)CCN1CC(=O)c1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1CC(=O)c1ccccc1.[CH3-].[CH3-].[Pd+2]
InChIInChI=1S/C38H43N7O2.C31H38N6O.C27H35N7O2.C12H11F3O3S.2C12H9F3O3S.C11H12O.C6H6O3.C2F6O5S2.CH4.2CH3.Pd.6H2S.H2/c1-27-14-15-28-11-7-13-35(33(28)21-27)44-18-16-32-34(24-44)40-38(47-26-30-12-8-17-42(30)3)41-37(32)45-20-19-43(31(23-45)22-39-2)25-36(46)29-9-5-4-6-10-29;1-22-11-12-24-8-4-10-29(27(24)17-22)36-16-13-26-28(20-36)33-31(38-21-25-9-6-14-35(25)3)34-30(26)37-15-5-7-23(19-37)18-32-2;1-28-15-22-17-34(14-13-33(22)18-25(35)20-7-4-3-5-8-20)26-23-10-11-29-16-24(23)30-27(31-26)36-19-21-9-6-12-32(21)2;3*1-8-5-6-9-3-2-4-11(10(9)7-8)18-19(16,17)12(13,14)15;1-8-5-6-9-3-2-4-11(12)10(9)7-8;1-3-5(7)9-6(8)4-2;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;;;;;;;;;;/h4-7,9-11,13-15,21,30-31H,8,12,16-20,22-26H2,1,3H3;4,8,10-12,17,23,25H,5-7,9,13-16,18-21H2,1,3H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;4-7H,2-3H2,1H3;2*2-7H,1H3;5-7H,2-4H2,1H3;3-4H,1-2H2;;1H4;2*1H3;;6*1H2;1H/q;;;;;;;;;;2*-1;+2;;;;;;;/t30-,31-;23-,25-;21-,22-;;;;;;;;;;;;;;;;;/m000................./s1/i;;;;;;;;;;;;;;;;;;;1+1D
InChIKeyIZKWEECVRCIXFL-CJRDJQOWSA-N
XLogP28.27
TPSA464.74 Ų
H-Bond Donors1
H-Bond Acceptors40
Rotatable Bonds33
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003432.45
LogP ≤ 528.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze CID 158850865 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158850865?
The IUPAC name of CID 158850865 (CID 158850865) is not available.
What is the SMILES notation for CID 158850865?
The canonical SMILES for CID 158850865 is C.C=CC(=O)OC(=O)C=C.Cc1ccc2c(c1)C(=O)CCC2.Cc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.S.S.S.S.S.S.[2H][2H].[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)CCN1CC(=O)c1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1CC(=O)c1ccccc1.[CH3-].[CH3-].[Pd+2].
What is the InChIKey of CID 158850865?
The InChIKey is IZKWEECVRCIXFL-CJRDJQOWSA-N. The full InChI is InChI=1S/C38H43N7O2.C31H38N6O.C27H35N7O2.C12H11F3O3S.2C12H9F3O3S.C11H12O.C6H6O3.C2F6O5S2.CH4.2CH3.Pd.6H2S.H2/c1-27-14-15-28-11-7-13-35(33(28)21-27)44-18-16-32-34(24-44)40-38(47-26-30-12-8-17-42(30)3)41-37(32)45-20-19-43(31(23-45)22-39-2)25-36(46)29-9-5-4-6-10-29;1-22-11-12-24-8-4-10-29(27(24)17-22)36-16-13-26-28(20-36)33-31(38-21-25-9-6-14-35(25)3)34-30(26)37-15-5-7-23(19-37)18-32-2;1-28-15-22-17-34(14-13-33(22)18-25(35)20-7-4-3-5-8-20)26-23-10-11-29-16-24(23)30-27(31-26)36-19-21-9-6-12-32(21)2;3*1-8-5-6-9-3-2-4-11(10(9)7-8)18-19(16,17)12(13,14)15;1-8-5-6-9-3-2-4-11(12)10(9)7-8;1-3-5(7)9-6(8)4-2;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;;;;;;;;;;/h4-7,9-11,13-15,21,30-31H,8,12,16-20,22-26H2,1,3H3;4,8,10-12,17,23,25H,5-7,9,13-16,18-21H2,1,3H3;3-5,7-8,21-22,29H,6,9-19H2,2H3;4-7H,2-3H2,1H3;2*2-7H,1H3;5-7H,2-4H2,1H3;3-4H,1-2H2;;1H4;2*1H3;;6*1H2;1H/q;;;;;;;;;;2*-1;+2;;;;;;;/t30-,31-;23-,25-;21-,22-;;;;;;;;;;;;;;;;;/m000................./s1/i;;;;;;;;;;;;;;;;;;;1+1D.
What are the key properties of CID 158850865?
CID 158850865 has a molecular weight of 3432.45 g/mol, XLogP of 28.27, 33 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158850865 is sourced from PubChem (CID 158850865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).