2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one

C38H28N4O — CID 91573786

IUPAC2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one
SMILESO=C1N(c2ccc(-c3ccccc3)cc2)N=C(c2ccc(-c3ccccc3)cc2)NN1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H28N4O/c43-38-41(35-24-20-32(21-25-35)29-12-6-2-7-13-29)39-37(34-18-16-31(17-19-34)28-10-4-1-5-11-28)40-42(38)36-26-22-33(23-27-36)30-14-8-3-9-15-30/h1-27H,(H,39,40)
InChIKeyWNCMYWCNRUTEIB-UHFFFAOYSA-N
MW556.67 g/mol
LogP9.00
Rot. Bonds6

About 2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one

2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one (PubChem CID 91573786) has the molecular formula C38H28N4O and a molecular weight of 556.67 g/mol. Its IUPAC name is 2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one.

Molecular Properties

Compound Name2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one
PubChem CID91573786
Molecular FormulaC38H28N4O
Molecular Weight556.67 g/mol
Exact Mass556.23
IUPAC Name2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one
SMILESO=C1N(c2ccc(-c3ccccc3)cc2)N=C(c2ccc(-c3ccccc3)cc2)NN1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H28N4O/c43-38-41(35-24-20-32(21-25-35)29-12-6-2-7-13-29)39-37(34-18-16-31(17-19-34)28-10-4-1-5-11-28)40-42(38)36-26-22-33(23-27-36)30-14-8-3-9-15-30/h1-27H,(H,39,40)
InChIKeyWNCMYWCNRUTEIB-UHFFFAOYSA-N
XLogP9.00
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one?
The IUPAC name of 2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one (CID 91573786) is 2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one.
What is the SMILES notation for 2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one?
The canonical SMILES for 2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one is O=C1N(c2ccc(-c3ccccc3)cc2)N=C(c2ccc(-c3ccccc3)cc2)NN1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one?
The InChIKey is WNCMYWCNRUTEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N4O/c43-38-41(35-24-20-32(21-25-35)29-12-6-2-7-13-29)39-37(34-18-16-31(17-19-34)28-10-4-1-5-11-28)40-42(38)36-26-22-33(23-27-36)30-14-8-3-9-15-30/h1-27H,(H,39,40).
What are the key properties of 2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one?
2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one has a molecular weight of 556.67 g/mol, XLogP of 9.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-phenylphenyl)-1H-1,2,4,5-tetrazin-3-one is sourced from PubChem (CID 91573786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).