CID 173062797

C52H36Cl2N14NaO20S6 — CID 173062797

About CID 173062797

CID 173062797 (PubChem CID 173062797) has the molecular formula C52H36Cl2N14NaO20S6 and a molecular weight of 1463.24 g/mol.

Molecular Properties

• Compound Name: CID 173062797
• PubChem CID: 173062797
• Molecular Formula: C52H36Cl2N14NaO20S6
• Molecular Weight: 1463.24 g/mol
• Exact Mass: 1460.98
• IUPAC Name: —
• SMILES: O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Nc3c(S(=O)(=O)O)ccc4c(S(=O)(=O)O)cc(/N=N/c5ccccc5)c(O)c34)n2)ccc1C=Cc1ccc(Nc2nc(Cl)nc(Nc3c(S(=O)(=O)O)ccc4c(S(=O)(=O)O)cc(/N=N/c5ccccc5)c(O)c34)n2)cc1S(=O)(=O)O.[Na]
• InChI: InChI=1S/C52H36Cl2N14O20S6.Na/c53-47-59-49(63-51(61-47)57-43-35(89(71,72)73)19-17-31-39(93(83,84)85)23-33(45(69)41(31)43)67-65-27-7-3-1-4-8-27)55-29-15-13-25(37(21-29)91(77,78)79)11-12-26-14-16-30(22-38(26)92(80,81)82)56-50-60-48(54)62-52(64-50)58-44-36(90(74,75)76)20-18-32-40(94(86,87)88)24-34(46(70)42(32)44)68-66-28-9-5-2-6-10-28;/h1-24,69-70H,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H2,55,57,59,61,63)(H2,56,58,60,62,64);/b12-11?,67-65+,68-66+
• InChIKey: WBJVCTJMURSDHH-PWSDNAPJSA-N
• XLogP: 10.16
• TPSA: 541.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1463.24
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 173062797?

The IUPAC name of CID 173062797 (CID 173062797) is not available.

What is the SMILES notation for CID 173062797?

The canonical SMILES for CID 173062797 is O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Nc3c(S(=O)(=O)O)ccc4c(S(=O)(=O)O)cc(/N=N/c5ccccc5)c(O)c34)n2)ccc1C=Cc1ccc(Nc2nc(Cl)nc(Nc3c(S(=O)(=O)O)ccc4c(S(=O)(=O)O)cc(/N=N/c5ccccc5)c(O)c34)n2)cc1S(=O)(=O)O.[Na].

What is the InChIKey of CID 173062797?

The InChIKey is WBJVCTJMURSDHH-PWSDNAPJSA-N. The full InChI is InChI=1S/C52H36Cl2N14O20S6.Na/c53-47-59-49(63-51(61-47)57-43-35(89(71,72)73)19-17-31-39(93(83,84)85)23-33(45(69)41(31)43)67-65-27-7-3-1-4-8-27)55-29-15-13-25(37(21-29)91(77,78)79)11-12-26-14-16-30(22-38(26)92(80,81)82)56-50-60-48(54)62-52(64-50)58-44-36(90(74,75)76)20-18-32-40(94(86,87)88)24-34(46(70)42(32)44)68-66-28-9-5-2-6-10-28;/h1-24,69-70H,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H2,55,57,59,61,63)(H2,56,58,60,62,64);/b12-11?,67-65+,68-66+;.

What are the key properties of CID 173062797?

CID 173062797 has a molecular weight of 1463.24 g/mol, XLogP of 10.16, 20 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 173062797 is sourced from PubChem (CID 173062797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).