CID 135979221

C46H40N10O16S6 — CID 135979221

About CID 135979221

CID 135979221 (PubChem CID 135979221) has the molecular formula C46H40N10O16S6 and a molecular weight of 1181.28 g/mol.

Molecular Properties

• Compound Name: CID 135979221
• PubChem CID: 135979221
• Molecular Formula: C46H40N10O16S6
• Molecular Weight: 1181.28 g/mol
• Exact Mass: 1180.09
• IUPAC Name: —
• SMILES: [CH]CCOc1cc(/N=N/c2cc(OCCCS(=O)(=O)O)c(/N=N/c3c(C)c(C#N)c4nc5ccccc5n4c3O)cc2CO)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc3c2s1
• InChI: InChI=1S/C46H40N10O16S6/c1-3-12-71-38-21-35(39(73-14-7-16-76(62,63)64)22-34(38)52-55-46-49-42-40(78(68,69)70)18-26-10-11-28(77(65,66)67)19-29(26)43(42)74-46)53-50-32-20-37(72-13-6-15-75(59,60)61)33(17-27(32)24-57)51-54-41-25(2)30(23-47)44-48-31-8-4-5-9-36(31)56(44)45(41)58/h1,4-5,8-11,17-22,57-58H,3,6-7,12-16,24H2,2H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/b53-50+,54-51+,55-52+
• InChIKey: VMXOCKNLGMATTQ-INBAXOIRSA-N
• XLogP: 9.87
• TPSA: 404.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1181.28
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 135979221?

The IUPAC name of CID 135979221 (CID 135979221) is not available.

What is the SMILES notation for CID 135979221?

The canonical SMILES for CID 135979221 is [CH]CCOc1cc(/N=N/c2cc(OCCCS(=O)(=O)O)c(/N=N/c3c(C)c(C#N)c4nc5ccccc5n4c3O)cc2CO)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc3c2s1.

What is the InChIKey of CID 135979221?

The InChIKey is VMXOCKNLGMATTQ-INBAXOIRSA-N. The full InChI is InChI=1S/C46H40N10O16S6/c1-3-12-71-38-21-35(39(73-14-7-16-76(62,63)64)22-34(38)52-55-46-49-42-40(78(68,69)70)18-26-10-11-28(77(65,66)67)19-29(26)43(42)74-46)53-50-32-20-37(72-13-6-15-75(59,60)61)33(17-27(32)24-57)51-54-41-25(2)30(23-47)44-48-31-8-4-5-9-36(31)56(44)45(41)58/h1,4-5,8-11,17-22,57-58H,3,6-7,12-16,24H2,2H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/b53-50+,54-51+,55-52+.

What are the key properties of CID 135979221?

CID 135979221 has a molecular weight of 1181.28 g/mol, XLogP of 9.87, 22 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 135979221 is sourced from PubChem (CID 135979221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).