1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione

C51H71N5O6 — CID 141019293

IUPAC1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione
SMILES[C-]#[N+]C12NC(=O)NC1(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)N(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)N2Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C51H71N5O6/c1-44(2,3)32-20-29(21-33(38(32)57)45(4,5)6)26-50-41(60)55(27-30-22-34(46(7,8)9)39(58)35(23-30)47(10,11)12)43(62)56(51(50,52-19)54-42(61)53-50)28-31-24-36(48(13,14)15)40(59)37(25-31)49(16,17)18/h20-25,57-59H,26-28H2,1-18H3,(H2,53,54,61)
InChIKeyTXYROJHHBOYRBV-UHFFFAOYSA-N
MW850.16 g/mol
LogP10.42
Rot. Bonds6

About 1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione

1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione (PubChem CID 141019293) has the molecular formula C51H71N5O6 and a molecular weight of 850.16 g/mol. Its IUPAC name is 1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione.

Molecular Properties

Compound Name1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione
PubChem CID141019293
Molecular FormulaC51H71N5O6
Molecular Weight850.16 g/mol
Exact Mass849.54
IUPAC Name1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione
SMILES[C-]#[N+]C12NC(=O)NC1(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)N(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)N2Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C51H71N5O6/c1-44(2,3)32-20-29(21-33(38(32)57)45(4,5)6)26-50-41(60)55(27-30-22-34(46(7,8)9)39(58)35(23-30)47(10,11)12)43(62)56(51(50,52-19)54-42(61)53-50)28-31-24-36(48(13,14)15)40(59)37(25-31)49(16,17)18/h20-25,57-59H,26-28H2,1-18H3,(H2,53,54,61)
InChIKeyTXYROJHHBOYRBV-UHFFFAOYSA-N
XLogP10.42
TPSA146.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.16
LogP ≤ 510.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione?
The IUPAC name of 1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione (CID 141019293) is 1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione.
What is the SMILES notation for 1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione?
The canonical SMILES for 1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione is [C-]#[N+]C12NC(=O)NC1(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)N(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)N2Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione?
The InChIKey is TXYROJHHBOYRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H71N5O6/c1-44(2,3)32-20-29(21-33(38(32)57)45(4,5)6)26-50-41(60)55(27-30-22-34(46(7,8)9)39(58)35(23-30)47(10,11)12)43(62)56(51(50,52-19)54-42(61)53-50)28-31-24-36(48(13,14)15)40(59)37(25-31)49(16,17)18/h20-25,57-59H,26-28H2,1-18H3,(H2,53,54,61).
What are the key properties of 1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione?
1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione has a molecular weight of 850.16 g/mol, XLogP of 10.42, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-isocyano-7,9-dihydropurine-2,6,8-trione is sourced from PubChem (CID 141019293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).