(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

C42H32N2O12S2 — CID 172563393

IUPAC(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
SMILESCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)Oc1ccc(OS(=O)(=O)ON3C(=O)c4cccc5c(C#CCCCC)ccc(c45)C3=O)cc1)C2=O
InChIInChI=1S/C42H32N2O12S2/c1-3-5-7-9-13-27-19-25-35-37-31(27)15-11-17-33(37)39(45)43(41(35)47)55-57(49,50)53-29-21-23-30(24-22-29)54-58(51,52)56-44-40(46)34-18-12-16-32-28(14-10-8-6-4-2)20-26-36(38(32)34)42(44)48/h11-12,15-26H,3-8H2,1-2H3
InChIKeyFFORVKRGCRLOMC-UHFFFAOYSA-N
MW820.85 g/mol
LogP6.78
Rot. Bonds12

About (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

(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 (PubChem CID 172563393) has the molecular formula C42H32N2O12S2 and a molecular weight of 820.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172563393
Molecular FormulaC42H32N2O12S2
Molecular Weight820.85 g/mol
Exact Mass820.14
IUPAC Name(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
SMILESCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)Oc1ccc(OS(=O)(=O)ON3C(=O)c4cccc5c(C#CCCCC)ccc(c45)C3=O)cc1)C2=O
InChIInChI=1S/C42H32N2O12S2/c1-3-5-7-9-13-27-19-25-35-37-31(27)15-11-17-33(37)39(45)43(41(35)47)55-57(49,50)53-29-21-23-30(24-22-29)54-58(51,52)56-44-40(46)34-18-12-16-32-28(14-10-8-6-4-2)20-26-36(38(32)34)42(44)48/h11-12,15-26H,3-8H2,1-2H3
InChIKeyFFORVKRGCRLOMC-UHFFFAOYSA-N
XLogP6.78
TPSA179.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.85
LogP ≤ 56.78
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 (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 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
Bis((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;methane
CID 160980174
Bis((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;(2,5-dioxo-3-phenylpyrrol-1-yl) phenyl sulfite;(2,5-dioxopyrrol-1-yl) ethyl sulfite;(2,5-dioxopyrrol-1-yl) phenyl sulfite
CID 161627736
(1,3-Dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite
CID 22947350
(1,3-Dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;2-methylbenzo[de]isoquinoline-1,3-dione
CID 53674780
2-Phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione
CID 59083527
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
2-Phenoxysulfanyloxybenzo[de]isoquinoline-1,3-dione
CID 172563365
(1,3-Dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [4-(1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563368
(1,3-Dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane
CID 172563369

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)Oc1ccc(OS(=O)(=O)ON3C(=O)c4cccc5c(C#CCCCC)ccc(c45)C3=O)cc1)C2=O.
What is the InChIKey of (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?
The InChIKey is FFORVKRGCRLOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N2O12S2/c1-3-5-7-9-13-27-19-25-35-37-31(27)15-11-17-33(37)39(45)43(41(35)47)55-57(49,50)53-29-21-23-30(24-22-29)54-58(51,52)56-44-40(46)34-18-12-16-32-28(14-10-8-6-4-2)20-26-36(38(32)34)42(44)48/h11-12,15-26H,3-8H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 820.85 g/mol, XLogP of 6.78, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172563393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).