6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one

C36H66N12O3 — CID 59736238

IUPAC6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one
SMILESCC(C)(C)N1NC(c2cc(C3NN(C(C)(C)C)C(=O)N(C(C)(C)C)N3)cc(C3NN(C(C)(C)C)C(=O)N(C(C)(C)C)N3)c2)NN(C(C)(C)C)C1=O
InChIInChI=1S/C36H66N12O3/c1-31(2,3)43-28(49)44(32(4,5)6)38-25(37-43)22-19-23(26-39-45(33(7,8)9)29(50)46(40-26)34(10,11)12)21-24(20-22)27-41-47(35(13,14)15)30(51)48(42-27)36(16,17)18/h19-21,25-27,37-42H,1-18H3
InChIKeyZSLLSIIKRJJKFE-UHFFFAOYSA-N
MW715.01 g/mol
LogP5.71
Rot. Bonds3

About 6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one

6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one (PubChem CID 59736238) has the molecular formula C36H66N12O3 and a molecular weight of 715.01 g/mol. Its IUPAC name is 6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one.

Molecular Properties

Compound Name6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one
PubChem CID59736238
Molecular FormulaC36H66N12O3
Molecular Weight715.01 g/mol
Exact Mass714.54
IUPAC Name6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one
SMILESCC(C)(C)N1NC(c2cc(C3NN(C(C)(C)C)C(=O)N(C(C)(C)C)N3)cc(C3NN(C(C)(C)C)C(=O)N(C(C)(C)C)N3)c2)NN(C(C)(C)C)C1=O
InChIInChI=1S/C36H66N12O3/c1-31(2,3)43-28(49)44(32(4,5)6)38-25(37-43)22-19-23(26-39-45(33(7,8)9)29(50)46(40-26)34(10,11)12)21-24(20-22)27-41-47(35(13,14)15)30(51)48(42-27)36(16,17)18/h19-21,25-27,37-42H,1-18H3
InChIKeyZSLLSIIKRJJKFE-UHFFFAOYSA-N
XLogP5.71
TPSA142.83 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.01
LogP ≤ 55.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one?
The IUPAC name of 6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one (CID 59736238) is 6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one.
What is the SMILES notation for 6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one?
The canonical SMILES for 6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one is CC(C)(C)N1NC(c2cc(C3NN(C(C)(C)C)C(=O)N(C(C)(C)C)N3)cc(C3NN(C(C)(C)C)C(=O)N(C(C)(C)C)N3)c2)NN(C(C)(C)C)C1=O.
What is the InChIKey of 6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one?
The InChIKey is ZSLLSIIKRJJKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N12O3/c1-31(2,3)43-28(49)44(32(4,5)6)38-25(37-43)22-19-23(26-39-45(33(7,8)9)29(50)46(40-26)34(10,11)12)21-24(20-22)27-41-47(35(13,14)15)30(51)48(42-27)36(16,17)18/h19-21,25-27,37-42H,1-18H3.
What are the key properties of 6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one?
6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one has a molecular weight of 715.01 g/mol, XLogP of 5.71, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis(1,5-ditert-butyl-6-oxo-1,2,4,5-tetrazinan-3-yl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one is sourced from PubChem (CID 59736238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).