6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane

C37H33NO6 — CID 145156636

IUPAC6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane
SMILESC.CCCCC#Cc1ccc2c3c(cccc13)C(=O)N(O)C2=O.CCCCC#Cc1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C18H15NO3.C18H14O3.CH4/c1-2-3-4-5-7-12-10-11-15-16-13(12)8-6-9-14(16)17(20)19(22)18(15)21;1-2-3-4-5-7-12-10-11-15-16-13(12)8-6-9-14(16)17(19)21-18(15)20;/h6,8-11,22H,2-4H2,1H3;6,8-11H,2-4H2,1H3;1H4
InChIKeyUNNSABJOIBNEAZ-UHFFFAOYSA-N
MW587.67 g/mol
LogP7.69
Rot. Bonds4

About 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane

6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane (PubChem CID 145156636) has the molecular formula C37H33NO6 and a molecular weight of 587.67 g/mol. Its IUPAC name is 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane.

Molecular Properties

Compound Name6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane
PubChem CID145156636
Molecular FormulaC37H33NO6
Molecular Weight587.67 g/mol
Exact Mass587.23
IUPAC Name6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane
SMILESC.CCCCC#Cc1ccc2c3c(cccc13)C(=O)N(O)C2=O.CCCCC#Cc1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C18H15NO3.C18H14O3.CH4/c1-2-3-4-5-7-12-10-11-15-16-13(12)8-6-9-14(16)17(20)19(22)18(15)21;1-2-3-4-5-7-12-10-11-15-16-13(12)8-6-9-14(16)17(19)21-18(15)20;/h6,8-11,22H,2-4H2,1H3;6,8-11H,2-4H2,1H3;1H4
InChIKeyUNNSABJOIBNEAZ-UHFFFAOYSA-N
XLogP7.69
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane with MolForge

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Related Compounds

6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 122533858
hydroxylamine;2-hydroxy-6-(2-phenylethynyl)benzo[de]isoquinoline-1,3-dione;8-(2-phenylethynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydrochloride
CID 162035103
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 122533824
3-hex-1-ynylperylene
CID 11013017
[1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 122642327
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate
CID 122533822
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
1-hex-1-ynylnaphthalene
CID 11769709
4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile
CID 102216269
2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione
CID 102398867
6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione
CID 102216273
3-octadec-1-ynylperylene
CID 102404974

Frequently Asked Questions

What is the IUPAC name of 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane?
The IUPAC name of 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane (CID 145156636) is 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane.
What is the SMILES notation for 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane?
The canonical SMILES for 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane is C.CCCCC#Cc1ccc2c3c(cccc13)C(=O)N(O)C2=O.CCCCC#Cc1ccc2c3c(cccc13)C(=O)OC2=O.
What is the InChIKey of 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane?
The InChIKey is UNNSABJOIBNEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3.C18H14O3.CH4/c1-2-3-4-5-7-12-10-11-15-16-13(12)8-6-9-14(16)17(20)19(22)18(15)21;1-2-3-4-5-7-12-10-11-15-16-13(12)8-6-9-14(16)17(19)21-18(15)20;/h6,8-11,22H,2-4H2,1H3;6,8-11H,2-4H2,1H3;1H4.
What are the key properties of 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane?
6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane has a molecular weight of 587.67 g/mol, XLogP of 7.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane is sourced from PubChem (CID 145156636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).