CID 161168942

C154H134BCl4Cs2I2N13NaO13P4PdS3- — CID 161168942

About CID 161168942

CID 161168942 (PubChem CID 161168942) has the molecular formula C154H134BCl4Cs2I2N13NaO13P4PdS3- and a molecular weight of 3396.59 g/mol.

Molecular Properties

• Compound Name: CID 161168942
• PubChem CID: 161168942
• Molecular Formula: C154H134BCl4Cs2I2N13NaO13P4PdS3-
• Molecular Weight: 3396.59 g/mol
• Exact Mass: 3392.23
• IUPAC Name: —
• SMILES: C.C#C.C1COCCN1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C#N)c3)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.Clc1ccnc2[nH]cc(I)c12.N#Cc1cccc(-c2c[nH]c3nccc(N4CCOCC4)c23)c1.N#Cc1cccc(B(O)O)c1.O=[C-]OO.[Cs].[Cs].[H-].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H14ClN3O2S.C18H16N4O.4C18H15P.C14H10ClIN2O2S.C7H6BNO2.C7H4ClIN2.C7H7ClO2S.C4H9NO.C2H2.CHO3.CH4.2Cs.Na.Pd.H/c1-14-5-7-17(8-6-14)28(26,27)25-13-18(16-4-2-3-15(11-16)12-23)20-19(22)9-10-24-21(20)25;19-11-13-2-1-3-14(10-13)15-12-21-18-17(15)16(4-5-20-18)22-6-8-23-9-7-22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;9-5-6-2-1-3-7(4-6)8(10)11;8-4-1-2-10-7-6(4)5(9)3-11-7;1-6-2-4-7(5-3-6)11(8,9)10;1-3-6-4-2-5-1;1-2;2-1-4-3;;;;;;/h2-11,13H,1H3;1-5,10,12H,6-9H2,(H,20,21);4*1-15H;2-8H,1H3;1-4,10-11H;1-3H,(H,10,11);2-5H,1H3;5H,1-4H2;1-2H;3H;1H4;;;;;/q;;;;;;;;;;;;-1;;;;+1;;-1
• InChIKey: VNXOUGZYUKODNR-UHFFFAOYSA-N
• XLogP: 25.70
• TPSA: 387.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3396.59
LogP ≤ 5	25.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161168942?

The IUPAC name of CID 161168942 (CID 161168942) is not available.

What is the SMILES notation for CID 161168942?

The canonical SMILES for CID 161168942 is C.C#C.C1COCCN1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C#N)c3)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.Clc1ccnc2[nH]cc(I)c12.N#Cc1cccc(-c2c[nH]c3nccc(N4CCOCC4)c23)c1.N#Cc1cccc(B(O)O)c1.O=[C-]OO.[Cs].[Cs].[H-].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of CID 161168942?

The InChIKey is VNXOUGZYUKODNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O2S.C18H16N4O.4C18H15P.C14H10ClIN2O2S.C7H6BNO2.C7H4ClIN2.C7H7ClO2S.C4H9NO.C2H2.CHO3.CH4.2Cs.Na.Pd.H/c1-14-5-7-17(8-6-14)28(26,27)25-13-18(16-4-2-3-15(11-16)12-23)20-19(22)9-10-24-21(20)25;19-11-13-2-1-3-14(10-13)15-12-21-18-17(15)16(4-5-20-18)22-6-8-23-9-7-22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;9-5-6-2-1-3-7(4-6)8(10)11;8-4-1-2-10-7-6(4)5(9)3-11-7;1-6-2-4-7(5-3-6)11(8,9)10;1-3-6-4-2-5-1;1-2;2-1-4-3;;;;;;/h2-11,13H,1H3;1-5,10,12H,6-9H2,(H,20,21);4*1-15H;2-8H,1H3;1-4,10-11H;1-3H,(H,10,11);2-5H,1H3;5H,1-4H2;1-2H;3H;1H4;;;;;/q;;;;;;;;;;;;-1;;;;+1;;-1.

What are the key properties of CID 161168942?

CID 161168942 has a molecular weight of 3396.59 g/mol, XLogP of 25.70, 22 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161168942 is sourced from PubChem (CID 161168942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).