CID 158974885

C146H113BrN12O8Pd2S59 — CID 158974885

About CID 158974885

CID 158974885 (PubChem CID 158974885) has the molecular formula C146H113BrN12O8Pd2S59 and a molecular weight of 4348.28 g/mol.

Molecular Properties

• Compound Name: CID 158974885
• PubChem CID: 158974885
• Molecular Formula: C146H113BrN12O8Pd2S59
• Molecular Weight: 4348.28 g/mol
• Exact Mass: 4338.96
• IUPAC Name: —
• SMILES: Brc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.CC(=O)O.CC(=O)O.CC(C)(C)S(O)=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n4c6ccccc6nc54)ccc3c3ccc4sc5ccccc5c4c32)c1.CC(C)(C)c1ccnc(-n2c3cc(O)ccc3c3ccc4sc5ccccc5c4c32)c1.CC(C)(C)c1ccnc(-n2c3cc(Oc4ccc5c6ccccc6n6c7ccccc7nc6c5c4)ccc3c3ccc4sc5ccccc5c4c32)c1.[Pd+2].[Pd]
• InChI: InChI=1S/C46H32N4OS.C46H30N4OS.C27H22N2OS.C19H11BrN2.C4H10OS56.2C2H4O2.2Pd/c2*1-46(2,3)27-22-23-47-42(24-27)50-39-26-29(17-19-32(39)33-20-21-41-43(44(33)50)34-11-5-9-15-40(34)52-41)51-28-16-18-30-31-10-4-7-13-37(31)49-38-14-8-6-12-36(38)48-45(49)35(30)25-28;1-27(2,3)16-12-13-28-24(14-16)29-21-15-17(30)8-9-18(21)19-10-11-23-25(26(19)29)20-6-4-5-7-22(20)31-23;20-12-9-10-13-14-5-1-3-7-17(14)22-18-8-4-2-6-16(18)21-19(22)15(13)11-12;1-4(2,3)61(5)60-59-58-57-56-55-54-53-52-51-50-49-48-47-46-45-44-43-42-41-40-39-38-37-36-35-34-33-32-31-30-29-28-27-26-25-24-23-22-21-20-19-18-17-16-15-14-13-12-11-10-9-8-7-6;2*1-2(3)4;;/h4-26H,1-3H3;4-24H,1-3H3;4-15,30H,1-3H3;1-11H;5H,1-3H3;2*1H3,(H,3,4);;/q;-2;;;;;;;+2
• InChIKey: DRFZPDXCVIFGJS-UHFFFAOYSA-N
• XLogP: 39.58
• TPSA: 238.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4348.28
LogP ≤ 5	39.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158974885?

The IUPAC name of CID 158974885 (CID 158974885) is not available.

What is the SMILES notation for CID 158974885?

The canonical SMILES for CID 158974885 is Brc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.CC(=O)O.CC(=O)O.CC(C)(C)S(O)=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n4c6ccccc6nc54)ccc3c3ccc4sc5ccccc5c4c32)c1.CC(C)(C)c1ccnc(-n2c3cc(O)ccc3c3ccc4sc5ccccc5c4c32)c1.CC(C)(C)c1ccnc(-n2c3cc(Oc4ccc5c6ccccc6n6c7ccccc7nc6c5c4)ccc3c3ccc4sc5ccccc5c4c32)c1.[Pd+2].[Pd].

What is the InChIKey of CID 158974885?

The InChIKey is DRFZPDXCVIFGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4OS.C46H30N4OS.C27H22N2OS.C19H11BrN2.C4H10OS56.2C2H4O2.2Pd/c2*1-46(2,3)27-22-23-47-42(24-27)50-39-26-29(17-19-32(39)33-20-21-41-43(44(33)50)34-11-5-9-15-40(34)52-41)51-28-16-18-30-31-10-4-7-13-37(31)49-38-14-8-6-12-36(38)48-45(49)35(30)25-28;1-27(2,3)16-12-13-28-24(14-16)29-21-15-17(30)8-9-18(21)19-10-11-23-25(26(19)29)20-6-4-5-7-22(20)31-23;20-12-9-10-13-14-5-1-3-7-17(14)22-18-8-4-2-6-16(18)21-19(22)15(13)11-12;1-4(2,3)61(5)60-59-58-57-56-55-54-53-52-51-50-49-48-47-46-45-44-43-42-41-40-39-38-37-36-35-34-33-32-31-30-29-28-27-26-25-24-23-22-21-20-19-18-17-16-15-14-13-12-11-10-9-8-7-6;2*1-2(3)4;;/h4-26H,1-3H3;4-24H,1-3H3;4-15,30H,1-3H3;1-11H;5H,1-3H3;2*1H3,(H,3,4);;/q;-2;;;;;;;+2.

What are the key properties of CID 158974885?

CID 158974885 has a molecular weight of 4348.28 g/mol, XLogP of 39.58, 7 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158974885 is sourced from PubChem (CID 158974885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).