(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate

C46H40N2O12S2 — CID 172563394

IUPAC(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
SMILESCCCCCCC#Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)Oc1cccc(OS(=O)(=O)ON3C(=O)c4cccc5cc(C#CCCCCCC)cc(c45)C3=O)c1)C2=O
InChIInChI=1S/C46H40N2O12S2/c1-3-5-7-9-11-13-18-31-26-33-20-15-24-37-41(33)39(28-31)45(51)47(43(37)49)59-61(53,54)57-35-22-17-23-36(30-35)58-62(55,56)60-48-44(50)38-25-16-21-34-27-32(19-14-12-10-8-6-4-2)29-40(42(34)38)46(48)52/h15-17,20-30H,3-12H2,1-2H3
InChIKeyBBOCXLSDXLMXQL-UHFFFAOYSA-N
MW876.96 g/mol
LogP8.34
Rot. Bonds16

About (5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate

(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate (PubChem CID 172563394) has the molecular formula C46H40N2O12S2 and a molecular weight of 876.96 g/mol. Its IUPAC name is (5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate.

Molecular Properties

Compound Name(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
PubChem CID172563394
Molecular FormulaC46H40N2O12S2
Molecular Weight876.96 g/mol
Exact Mass876.20
IUPAC Name(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
SMILESCCCCCCC#Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)Oc1cccc(OS(=O)(=O)ON3C(=O)c4cccc5cc(C#CCCCCCC)cc(c45)C3=O)c1)C2=O
InChIInChI=1S/C46H40N2O12S2/c1-3-5-7-9-11-13-18-31-26-33-20-15-24-37-41(33)39(28-31)45(51)47(43(37)49)59-61(53,54)57-35-22-17-23-36(30-35)58-62(55,56)60-48-44(50)38-25-16-21-34-27-32(19-14-12-10-8-6-4-2)29-40(42(34)38)46(48)52/h15-17,20-30H,3-12H2,1-2H3
InChIKeyBBOCXLSDXLMXQL-UHFFFAOYSA-N
XLogP8.34
TPSA179.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.96
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze (5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate with MolForge

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Related Compounds

(1,3-Dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite
CID 90695088
(1,3-Dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;2-methylbenzo[de]isoquinoline-1,3-dione
CID 53674780
2-Heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione
CID 91115238
(5-Hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563362
(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
(1,3-Dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane
CID 172563369
(1,3-Dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563384
Buta-1,3-diene;ethane;formaldehyde;(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563386
(6-Hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563393
(6-Hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(6-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563398
(6-Oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563387

Frequently Asked Questions

What is the IUPAC name of (5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?
The IUPAC name of (5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate (CID 172563394) is (5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate.
What is the SMILES notation for (5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?
The canonical SMILES for (5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate is CCCCCCC#Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)Oc1cccc(OS(=O)(=O)ON3C(=O)c4cccc5cc(C#CCCCCCC)cc(c45)C3=O)c1)C2=O.
What is the InChIKey of (5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?
The InChIKey is BBOCXLSDXLMXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2O12S2/c1-3-5-7-9-11-13-18-31-26-33-20-15-24-37-41(33)39(28-31)45(51)47(43(37)49)59-61(53,54)57-35-22-17-23-36(30-35)58-62(55,56)60-48-44(50)38-25-16-21-34-27-32(19-14-12-10-8-6-4-2)29-40(42(34)38)46(48)52/h15-17,20-30H,3-12H2,1-2H3.
What are the key properties of (5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?
(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-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 (5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate is sourced from PubChem (CID 172563394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).