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

C30H38N4O — CID 59736240

IUPAC6-[3,5-bis(4-methylphenyl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)cc(C3NN(C(C)(C)C)C(=O)N(C(C)(C)C)N3)c2)cc1
InChIInChI=1S/C30H38N4O/c1-20-9-13-22(14-10-20)24-17-25(23-15-11-21(2)12-16-23)19-26(18-24)27-31-33(29(3,4)5)28(35)34(32-27)30(6,7)8/h9-19,27,31-32H,1-8H3
InChIKeyQMZJACLGWXNTSU-UHFFFAOYSA-N
MW470.66 g/mol
LogP6.98
Rot. Bonds3

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

6-[3,5-bis(4-methylphenyl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one (PubChem CID 59736240) has the molecular formula C30H38N4O and a molecular weight of 470.66 g/mol. Its IUPAC name is 6-[3,5-bis(4-methylphenyl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one.

Molecular Properties

Compound Name6-[3,5-bis(4-methylphenyl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one
PubChem CID59736240
Molecular FormulaC30H38N4O
Molecular Weight470.66 g/mol
Exact Mass470.30
IUPAC Name6-[3,5-bis(4-methylphenyl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)cc(C3NN(C(C)(C)C)C(=O)N(C(C)(C)C)N3)c2)cc1
InChIInChI=1S/C30H38N4O/c1-20-9-13-22(14-10-20)24-17-25(23-15-11-21(2)12-16-23)19-26(18-24)27-31-33(29(3,4)5)28(35)34(32-27)30(6,7)8/h9-19,27,31-32H,1-8H3
InChIKeyQMZJACLGWXNTSU-UHFFFAOYSA-N
XLogP6.98
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis(4-methylphenyl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one?
The IUPAC name of 6-[3,5-bis(4-methylphenyl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one (CID 59736240) is 6-[3,5-bis(4-methylphenyl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one.
What is the SMILES notation for 6-[3,5-bis(4-methylphenyl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one?
The canonical SMILES for 6-[3,5-bis(4-methylphenyl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one is Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(C3NN(C(C)(C)C)C(=O)N(C(C)(C)C)N3)c2)cc1.
What is the InChIKey of 6-[3,5-bis(4-methylphenyl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one?
The InChIKey is QMZJACLGWXNTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O/c1-20-9-13-22(14-10-20)24-17-25(23-15-11-21(2)12-16-23)19-26(18-24)27-31-33(29(3,4)5)28(35)34(32-27)30(6,7)8/h9-19,27,31-32H,1-8H3.
What are the key properties of 6-[3,5-bis(4-methylphenyl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one?
6-[3,5-bis(4-methylphenyl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one has a molecular weight of 470.66 g/mol, XLogP of 6.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis(4-methylphenyl)phenyl]-2,4-ditert-butyl-1,2,4,5-tetrazinan-3-one is sourced from PubChem (CID 59736240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).