2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene

C22H22N3O2P — CID 12700397

IUPAC2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene
SMILESCc1ccc(OP2(Oc3ccc(C)cc3)=NC(c3ccccc3)=NN2C)cc1
InChIInChI=1S/C22H22N3O2P/c1-17-9-13-20(14-10-17)26-28(27-21-15-11-18(2)12-16-21)24-22(23-25(28)3)19-7-5-4-6-8-19/h4-16H,1-3H3
InChIKeyXEIDULDOKBZYPS-UHFFFAOYSA-N
MW391.41 g/mol
LogP6.01
Rot. Bonds5

About 2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene

2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene (PubChem CID 12700397) has the molecular formula C22H22N3O2P and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene.

Molecular Properties

Compound Name2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene
PubChem CID12700397
Molecular FormulaC22H22N3O2P
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene
SMILESCc1ccc(OP2(Oc3ccc(C)cc3)=NC(c3ccccc3)=NN2C)cc1
InChIInChI=1S/C22H22N3O2P/c1-17-9-13-20(14-10-17)26-28(27-21-15-11-18(2)12-16-21)24-22(23-25(28)3)19-7-5-4-6-8-19/h4-16H,1-3H3
InChIKeyXEIDULDOKBZYPS-UHFFFAOYSA-N
XLogP6.01
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene?
The IUPAC name of 2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene (CID 12700397) is 2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene.
What is the SMILES notation for 2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene?
The canonical SMILES for 2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene is Cc1ccc(OP2(Oc3ccc(C)cc3)=NC(c3ccccc3)=NN2C)cc1.
What is the InChIKey of 2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene?
The InChIKey is XEIDULDOKBZYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N3O2P/c1-17-9-13-20(14-10-17)26-28(27-21-15-11-18(2)12-16-21)24-22(23-25(28)3)19-7-5-4-6-8-19/h4-16H,1-3H3.
What are the key properties of 2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene?
2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene has a molecular weight of 391.41 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,3-bis(4-methylphenoxy)-5-phenyl-1,2,4-triaza-3λ5-phosphacyclopenta-3,5-diene is sourced from PubChem (CID 12700397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).