(3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C26H36N3O7P — CID 88821068

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)c1cc(OP(=O)(O)O)cc(C(C)(C)C)c1O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C14H23O5P.C12H13N3O2/c1-13(2,3)10-7-9(19-20(16,17)18)8-11(12(10)15)14(4,5)6;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7-8,15H,1-6H3,(H2,16,17,18);7H,1-6H2
InChIKeyXQEZNLGBQKBJBG-UHFFFAOYSA-N
MW533.56 g/mol
LogP2.64
Rot. Bonds5

About (3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

(3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 88821068) has the molecular formula C26H36N3O7P and a molecular weight of 533.56 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID88821068
Molecular FormulaC26H36N3O7P
Molecular Weight533.56 g/mol
Exact Mass533.23
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)c1cc(OP(=O)(O)O)cc(C(C)(C)C)c1O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C14H23O5P.C12H13N3O2/c1-13(2,3)10-7-9(19-20(16,17)18)8-11(12(10)15)14(4,5)6;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7-8,15H,1-6H3,(H2,16,17,18);7H,1-6H2
InChIKeyXQEZNLGBQKBJBG-UHFFFAOYSA-N
XLogP2.64
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-4-methylphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87973627
(3,5-ditert-butyl-4-hydroxyphenyl) dimethyl phosphate
CID 5134279
propanedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87307774
2,3-dimethylbut-2-enoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 88506641
4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol
CID 141047471
2,6-ditert-butyl-4-methoxyphenol
CID 10269
chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 88682877
2,6-ditert-butyl-4-ethoxyphenol;ethane
CID 143041042
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
2-piperidin-1-ylguanidine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;hydrobromide
CID 173348927
bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate
CID 175526623
4-[[1,6-bis(3,5-ditert-butyl-4-hydroxyphenoxy)-2H-1,3,5-triazin-4-yl]oxy]-2,6-ditert-butylphenol
CID 87204831

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 88821068) is (3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC(C)(C)c1cc(OP(=O)(O)O)cc(C(C)(C)C)c1O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is XQEZNLGBQKBJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O5P.C12H13N3O2/c1-13(2,3)10-7-9(19-20(16,17)18)8-11(12(10)15)14(4,5)6;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7-8,15H,1-6H3,(H2,16,17,18);7H,1-6H2.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
(3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 533.56 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 88821068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).