2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine)

C67H42N16O7 — CID 174500903

IUPAC2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine)
SMILESO=CC(=O)C=O.c1ccc2c(Oc3nncc4ccccc34)nncc2c1.c1ccc2c(Oc3nncc4ccccc34)nncc2c1.c1ccc2c(Oc3nncc4ccccc34)nncc2c1.c1ccc2c(Oc3nncc4ccccc34)nncc2c1
InChIInChI=1S/4C16H10N4O.C3H2O3/c4*1-3-7-13-11(5-1)9-17-19-15(13)21-16-14-8-4-2-6-12(14)10-18-20-16;4-1-3(6)2-5/h4*1-10H;1-2H
InChIKeyFMGSKIVDTRHDDX-UHFFFAOYSA-N
MW1183.18 g/mol
LogP12.41
Rot. Bonds10

About 2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine)

2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine) (PubChem CID 174500903) has the molecular formula C67H42N16O7 and a molecular weight of 1183.18 g/mol. Its IUPAC name is 2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine).

Molecular Properties

Compound Name2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine)
PubChem CID174500903
Molecular FormulaC67H42N16O7
Molecular Weight1183.18 g/mol
Exact Mass1182.34
IUPAC Name2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine)
SMILESO=CC(=O)C=O.c1ccc2c(Oc3nncc4ccccc34)nncc2c1.c1ccc2c(Oc3nncc4ccccc34)nncc2c1.c1ccc2c(Oc3nncc4ccccc34)nncc2c1.c1ccc2c(Oc3nncc4ccccc34)nncc2c1
InChIInChI=1S/4C16H10N4O.C3H2O3/c4*1-3-7-13-11(5-1)9-17-19-15(13)21-16-14-8-4-2-6-12(14)10-18-20-16;4-1-3(6)2-5/h4*1-10H;1-2H
InChIKeyFMGSKIVDTRHDDX-UHFFFAOYSA-N
XLogP12.41
TPSA294.37 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.18
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4-phthalazin-1-yloxyphenyl)methanol
CID 112724620
1-(5-amino-2-phthalazin-1-yloxyphenyl)ethanone
CID 116541453
5-methyl-2-phthalazin-1-yloxybenzoic acid
CID 61396297
3-methyl-4-phthalazin-1-yloxybenzoic acid
CID 107672852
2-methyl-4-phthalazin-1-yloxybenzoic acid
CID 107672665
3-chloro-4-phthalazin-1-yloxybenzoic acid
CID 61396381
N-(3-phthalazin-1-yloxyphenyl)acetamide
CID 6410691
phthalazin-1-yl methanesulfonate
CID 173162760
2-(4-phthalazin-1-yloxyphenyl)ethanol
CID 107709669
3-fluoro-4-phthalazin-1-yloxyaniline
CID 43517076
1-(4-bromo-3-methylphenoxy)phthalazine
CID 83141017
N-[(2R)-butan-2-yl]-2-phthalazin-1-yloxyacetamide
CID 94155071

Frequently Asked Questions

What is the IUPAC name of 2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine)?
The IUPAC name of 2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine) (CID 174500903) is 2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine).
What is the SMILES notation for 2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine)?
The canonical SMILES for 2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine) is O=CC(=O)C=O.c1ccc2c(Oc3nncc4ccccc34)nncc2c1.c1ccc2c(Oc3nncc4ccccc34)nncc2c1.c1ccc2c(Oc3nncc4ccccc34)nncc2c1.c1ccc2c(Oc3nncc4ccccc34)nncc2c1.
What is the InChIKey of 2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine)?
The InChIKey is FMGSKIVDTRHDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H10N4O.C3H2O3/c4*1-3-7-13-11(5-1)9-17-19-15(13)21-16-14-8-4-2-6-12(14)10-18-20-16;4-1-3(6)2-5/h4*1-10H;1-2H.
What are the key properties of 2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine)?
2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine) has a molecular weight of 1183.18 g/mol, XLogP of 12.41, 10 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropanedial;tetrakis(1-phthalazin-1-yloxyphthalazine) is sourced from PubChem (CID 174500903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).