CID 165053736

C121H127BCl6N4O24S6U — CID 165053736

About CID 165053736

CID 165053736 (PubChem CID 165053736) has the molecular formula C121H127BCl6N4O24S6U and a molecular weight of 2676.32 g/mol.

Molecular Properties

• Compound Name: CID 165053736
• PubChem CID: 165053736
• Molecular Formula: C121H127BCl6N4O24S6U
• Molecular Weight: 2676.32 g/mol
• Exact Mass: 2671.60
• IUPAC Name: —
• SMILES: C.C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)OC(COc1ccc(C(c2ccc(OCC(CSc3ccc(Cl)cc3)OC(=O)NCCOC(=O)C(=C)C)cc2)c2ccc(OCC(CSc3ccc(Cl)cc3)OC(=O)NCCOC(=O)C(=C)C)cc2)cc1)CSc1ccc(Cl)cc1.OC(COc1ccc(C(c2ccc(OCC(O)CSc3ccc(Cl)cc3)cc2)c2ccc(OCC(O)CSc3ccc(Cl)cc3)cc2)cc1)CSc1ccc(Cl)cc1.[2H][B].[U]
• InChI: InChI=1S/C67H70Cl3N3O15S3.C46H43Cl3O6S3.C7H9NO3.CH4.BH.U/c1-43(2)62(74)80-34-31-71-65(77)86-55(40-89-58-25-13-49(68)14-26-58)37-83-52-19-7-46(8-20-52)61(47-9-21-53(22-10-47)84-38-56(41-90-59-27-15-50(69)16-28-59)87-66(78)72-32-35-81-63(75)44(3)4)48-11-23-54(24-12-48)85-39-57(42-91-60-29-17-51(70)18-30-60)88-67(79)73-33-36-82-64(76)45(5)6;47-34-7-19-43(20-8-34)56-28-37(50)25-53-40-13-1-31(2-14-40)46(32-3-15-41(16-4-32)54-26-38(51)29-57-44-21-9-35(48)10-22-44)33-5-17-42(18-6-33)55-27-39(52)30-58-45-23-11-36(49)12-24-45;1-6(2)7(10)11-4-3-8-5-9;;;/h7-30,55-57,61H,1,3,5,31-42H2,2,4,6H3,(H,71,77)(H,72,78)(H,73,79);1-24,37-39,46,50-52H,25-30H2;1,3-4H2,2H3;1H4;1H;/i;;;;1D
• InChIKey: ZIRZJNXXOFDJBT-YGJXFZMTSA-N
• XLogP: 25.83
• TPSA: 365.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 61
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2676.32
LogP ≤ 5	25.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165053736?

The IUPAC name of CID 165053736 (CID 165053736) is not available.

What is the SMILES notation for CID 165053736?

The canonical SMILES for CID 165053736 is C.C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)OC(COc1ccc(C(c2ccc(OCC(CSc3ccc(Cl)cc3)OC(=O)NCCOC(=O)C(=C)C)cc2)c2ccc(OCC(CSc3ccc(Cl)cc3)OC(=O)NCCOC(=O)C(=C)C)cc2)cc1)CSc1ccc(Cl)cc1.OC(COc1ccc(C(c2ccc(OCC(O)CSc3ccc(Cl)cc3)cc2)c2ccc(OCC(O)CSc3ccc(Cl)cc3)cc2)cc1)CSc1ccc(Cl)cc1.[2H][B].[U].

What is the InChIKey of CID 165053736?

The InChIKey is ZIRZJNXXOFDJBT-YGJXFZMTSA-N. The full InChI is InChI=1S/C67H70Cl3N3O15S3.C46H43Cl3O6S3.C7H9NO3.CH4.BH.U/c1-43(2)62(74)80-34-31-71-65(77)86-55(40-89-58-25-13-49(68)14-26-58)37-83-52-19-7-46(8-20-52)61(47-9-21-53(22-10-47)84-38-56(41-90-59-27-15-50(69)16-28-59)87-66(78)72-32-35-81-63(75)44(3)4)48-11-23-54(24-12-48)85-39-57(42-91-60-29-17-51(70)18-30-60)88-67(79)73-33-36-82-64(76)45(5)6;47-34-7-19-43(20-8-34)56-28-37(50)25-53-40-13-1-31(2-14-40)46(32-3-15-41(16-4-32)54-26-38(51)29-57-44-21-9-35(48)10-22-44)33-5-17-42(18-6-33)55-27-39(52)30-58-45-23-11-36(49)12-24-45;1-6(2)7(10)11-4-3-8-5-9;;;/h7-30,55-57,61H,1,3,5,31-42H2,2,4,6H3,(H,71,77)(H,72,78)(H,73,79);1-24,37-39,46,50-52H,25-30H2;1,3-4H2,2H3;1H4;1H;/i;;;;1D;.

What are the key properties of CID 165053736?

CID 165053736 has a molecular weight of 2676.32 g/mol, XLogP of 25.83, 61 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165053736 is sourced from PubChem (CID 165053736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).