CID 170842782

C52H36Cl2N18Na8O24S6 — CID 170842782

About CID 170842782

CID 170842782 (PubChem CID 170842782) has the molecular formula C52H36Cl2N18Na8O24S6 and a molecular weight of 1744.19 g/mol.

Molecular Properties

• Compound Name: CID 170842782
• PubChem CID: 170842782
• Molecular Formula: C52H36Cl2N18Na8O24S6
• Molecular Weight: 1744.19 g/mol
• Exact Mass: 1741.90
• IUPAC Name: —
• SMILES: O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1/N=N/c1cc(/N=c2\nc(Cl)[nH]/c(=N/c3ccc(C=Cc4ccc(/N=c5/[nH]c(Cl)n/c(=N\c6ccc(S(=O)(=O)O)c(/N=N/C7C(=O)N(c8ccc(S(=O)(=O)O)cc8)N=C7C(=O)O)c6)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)ccc1S(=O)(=O)O.[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na]
• InChI: InChI=1S/C52H36Cl2N18O24S6.8Na/c53-47-59-49(55-25-7-17-35(99(85,86)87)33(19-25)65-67-39-41(45(75)76)69-71(43(39)73)29-9-13-31(14-10-29)97(79,80)81)63-51(61-47)57-27-5-3-23(37(21-27)101(91,92)93)1-2-24-4-6-28(22-38(24)102(94,95)96)58-52-62-48(54)60-50(64-52)56-26-8-18-36(100(88,89)90)34(20-26)66-68-40-42(46(77)78)70-72(44(40)74)30-11-15-32(16-12-30)98(82,83)84;;;;;;;;/h1-22,39-40H,(H,75,76)(H,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,55,57,59,61,63)(H2,56,58,60,62,64);;;;;;;;/b2-1?,67-65+,68-66+
• InChIKey: AYYVTKQIIBKZHS-OORRYAFVSA-N
• XLogP: 0.51
• TPSA: 653.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.19
LogP ≤ 5	0.51
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': 'het_5_A(7)', '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 170842782?

The IUPAC name of CID 170842782 (CID 170842782) is not available.

What is the SMILES notation for CID 170842782?

The canonical SMILES for CID 170842782 is O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1/N=N/c1cc(/N=c2\nc(Cl)[nH]/c(=N/c3ccc(C=Cc4ccc(/N=c5/[nH]c(Cl)n/c(=N\c6ccc(S(=O)(=O)O)c(/N=N/C7C(=O)N(c8ccc(S(=O)(=O)O)cc8)N=C7C(=O)O)c6)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)ccc1S(=O)(=O)O.[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na].

What is the InChIKey of CID 170842782?

The InChIKey is AYYVTKQIIBKZHS-OORRYAFVSA-N. The full InChI is InChI=1S/C52H36Cl2N18O24S6.8Na/c53-47-59-49(55-25-7-17-35(99(85,86)87)33(19-25)65-67-39-41(45(75)76)69-71(43(39)73)29-9-13-31(14-10-29)97(79,80)81)63-51(61-47)57-27-5-3-23(37(21-27)101(91,92)93)1-2-24-4-6-28(22-38(24)102(94,95)96)58-52-62-48(54)60-50(64-52)56-26-8-18-36(100(88,89)90)34(20-26)66-68-40-42(46(77)78)70-72(44(40)74)30-11-15-32(16-12-30)98(82,83)84;;;;;;;;/h1-22,39-40H,(H,75,76)(H,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,55,57,59,61,63)(H2,56,58,60,62,64);;;;;;;;/b2-1?,67-65+,68-66+;;;;;;;;.

What are the key properties of CID 170842782?

CID 170842782 has a molecular weight of 1744.19 g/mol, XLogP of 0.51, 20 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170842782 is sourced from PubChem (CID 170842782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).