(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate

C46H40N2O12S2 — CID 172563364

About (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate

(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate (PubChem CID 172563364) has the molecular formula C46H40N2O12S2 and a molecular weight of 876.96 g/mol. Its IUPAC name is (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate.

Molecular Properties

• Compound Name: (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
• PubChem CID: 172563364
• Molecular Formula: C46H40N2O12S2
• Molecular Weight: 876.96 g/mol
• Exact Mass: 876.20
• IUPAC Name: (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
• SMILES: CCCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)Oc1ccc(OS(=O)(=O)ON3C(=O)c4cccc5c(C#CCCCCCC)ccc(c45)C3=O)cc1)C2=O
• InChI: InChI=1S/C46H40N2O12S2/c1-3-5-7-9-11-13-17-31-23-29-39-41-35(31)19-15-21-37(41)43(49)47(45(39)51)59-61(53,54)57-33-25-27-34(28-26-33)58-62(55,56)60-48-44(50)38-22-16-20-36-32(18-14-12-10-8-6-4-2)24-30-40(42(36)38)46(48)52/h15-16,19-30H,3-12H2,1-2H3
• InChIKey: PLSMTWLCNKTHON-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 179.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.96
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?

The IUPAC name of (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate (CID 172563364) is (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate.

What is the SMILES notation for (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?

The canonical SMILES for (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate is CCCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)Oc1ccc(OS(=O)(=O)ON3C(=O)c4cccc5c(C#CCCCCCC)ccc(c45)C3=O)cc1)C2=O.

What is the InChIKey of (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?

The InChIKey is PLSMTWLCNKTHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2O12S2/c1-3-5-7-9-11-13-17-31-23-29-39-41-35(31)19-15-21-37(41)43(49)47(45(39)51)59-61(53,54)57-33-25-27-34(28-26-33)58-62(55,56)60-48-44(50)38-22-16-20-36-32(18-14-12-10-8-6-4-2)24-30-40(42(36)38)46(48)52/h15-16,19-30H,3-12H2,1-2H3.

What are the key properties of (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?

(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate has a molecular weight of 876.96 g/mol, XLogP of 8.34, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate is sourced from PubChem (CID 172563364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).