CID 131884354

C40H36N12Na4O12S4 — CID 131884354

About CID 131884354

CID 131884354 (PubChem CID 131884354) has the molecular formula C40H36N12Na4O12S4 and a molecular weight of 1097.03 g/mol.

Molecular Properties

• Compound Name: CID 131884354
• PubChem CID: 131884354
• Molecular Formula: C40H36N12Na4O12S4
• Molecular Weight: 1097.03 g/mol
• Exact Mass: 1096.10
• IUPAC Name: —
• SMILES: Cc1cc(/N=N/c2ccc(C=Cc3ccc(/N=N/c4cc(C)c(N)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c4N)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(N)c(/N=N/c2ccc(S(=O)(=O)O)cc2)c1N.[Na].[Na].[Na].[Na]
• InChI: InChI=1S/C40H36N12O12S4.4Na/c1-21-17-31(37(43)39(35(21)41)51-45-25-9-13-29(14-10-25)65(53,54)55)49-47-27-7-5-23(33(19-27)67(59,60)61)3-4-24-6-8-28(20-34(24)68(62,63)64)48-50-32-18-22(2)36(42)40(38(32)44)52-46-26-11-15-30(16-12-26)66(56,57)58;;;;/h3-20H,41-44H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;/b4-3?,49-47+,50-48+,51-45+,52-46+
• InChIKey: LOHYBYGTQHMXKV-RNKSKIRTSA-N
• XLogP: 7.93
• TPSA: 420.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1097.03
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 131884354?

The IUPAC name of CID 131884354 (CID 131884354) is not available.

What is the SMILES notation for CID 131884354?

The canonical SMILES for CID 131884354 is Cc1cc(/N=N/c2ccc(C=Cc3ccc(/N=N/c4cc(C)c(N)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c4N)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(N)c(/N=N/c2ccc(S(=O)(=O)O)cc2)c1N.[Na].[Na].[Na].[Na].

What is the InChIKey of CID 131884354?

The InChIKey is LOHYBYGTQHMXKV-RNKSKIRTSA-N. The full InChI is InChI=1S/C40H36N12O12S4.4Na/c1-21-17-31(37(43)39(35(21)41)51-45-25-9-13-29(14-10-25)65(53,54)55)49-47-27-7-5-23(33(19-27)67(59,60)61)3-4-24-6-8-28(20-34(24)68(62,63)64)48-50-32-18-22(2)36(42)40(38(32)44)52-46-26-11-15-30(16-12-26)66(56,57)58;;;;/h3-20H,41-44H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;/b4-3?,49-47+,50-48+,51-45+,52-46+;;;;.

What are the key properties of CID 131884354?

CID 131884354 has a molecular weight of 1097.03 g/mol, XLogP of 7.93, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 131884354 is sourced from PubChem (CID 131884354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).