CID 136652320

C34H33BClFN13O15S4 — CID 136652320

About CID 136652320

CID 136652320 (PubChem CID 136652320) has the molecular formula C34H33BClFN13O15S4 and a molecular weight of 1057.24 g/mol.

Molecular Properties

• Compound Name: CID 136652320
• PubChem CID: 136652320
• Molecular Formula: C34H33BClFN13O15S4
• Molecular Weight: 1057.24 g/mol
• Exact Mass: 1056.09
• IUPAC Name: —
• SMILES: COc1ccc(/N=N/c2c(S(O)(O)O)cc3cc(Nc4nc(Cl)nc(N[B]Nc5nc(F)nc(Nc6cccc(C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)c6)n5)n4)ccc3c2O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C34H33BClFN13O15S4/c1-64-21-6-8-23(24(16-21)67(55,56)57)49-50-26-25(68(58,59)60)15-18-14-20(5-7-22(18)27(26)51)40-31-41-29(36)42-33(45-31)47-35-48-34-44-30(37)43-32(46-34)39-19-4-2-3-17(13-19)28(52)38-9-11-66(53,54)12-10-65-69(61,62)63/h2-8,13-16,51,58-60H,9-12H2,1H3,(H,38,52)(H,55,56,57)(H,61,62,63)(H2,39,43,44,46,48)(H2,40,41,42,45,47)/b50-49+
• InChIKey: YSPZCAZZKDMCAH-BNEIJSFPSA-N
• XLogP: 4.47
• TPSA: 421.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.24
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 136652320?

The IUPAC name of CID 136652320 (CID 136652320) is not available.

What is the SMILES notation for CID 136652320?

The canonical SMILES for CID 136652320 is COc1ccc(/N=N/c2c(S(O)(O)O)cc3cc(Nc4nc(Cl)nc(N[B]Nc5nc(F)nc(Nc6cccc(C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)c6)n5)n4)ccc3c2O)c(S(=O)(=O)O)c1.

What is the InChIKey of CID 136652320?

The InChIKey is YSPZCAZZKDMCAH-BNEIJSFPSA-N. The full InChI is InChI=1S/C34H33BClFN13O15S4/c1-64-21-6-8-23(24(16-21)67(55,56)57)49-50-26-25(68(58,59)60)15-18-14-20(5-7-22(18)27(26)51)40-31-41-29(36)42-33(45-31)47-35-48-34-44-30(37)43-32(46-34)39-19-4-2-3-17(13-19)28(52)38-9-11-66(53,54)12-10-65-69(61,62)63/h2-8,13-16,51,58-60H,9-12H2,1H3,(H,38,52)(H,55,56,57)(H,61,62,63)(H2,39,43,44,46,48)(H2,40,41,42,45,47)/b50-49+.

What are the key properties of CID 136652320?

CID 136652320 has a molecular weight of 1057.24 g/mol, XLogP of 4.47, 21 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 136652320 is sourced from PubChem (CID 136652320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).