4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol

C23H22N6O — CID 4588127

IUPAC4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol
SMILESCc1nnc(C)c2c(C)n(N=Cc3cc(/N=N/c4ccccc4)ccc3O)c(C)c12
InChIInChI=1S/C23H22N6O/c1-14-22-16(3)29(17(4)23(22)15(2)26-25-14)24-13-18-12-20(10-11-21(18)30)28-27-19-8-6-5-7-9-19/h5-13,30H,1-4H3/b24-13?,28-27+
InChIKeyULYVTNIUEFRVMK-GYPKSUDCSA-N
MW398.47 g/mol
LogP5.67
Rot. Bonds4

About 4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol

4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol (PubChem CID 4588127) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol
PubChem CID4588127
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol
SMILESCc1nnc(C)c2c(C)n(N=Cc3cc(/N=N/c4ccccc4)ccc3O)c(C)c12
InChIInChI=1S/C23H22N6O/c1-14-22-16(3)29(17(4)23(22)15(2)26-25-14)24-13-18-12-20(10-11-21(18)30)28-27-19-8-6-5-7-9-19/h5-13,30H,1-4H3/b24-13?,28-27+
InChIKeyULYVTNIUEFRVMK-GYPKSUDCSA-N
XLogP5.67
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol?
The IUPAC name of 4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol (CID 4588127) is 4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol.
What is the SMILES notation for 4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol?
The canonical SMILES for 4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol is Cc1nnc(C)c2c(C)n(N=Cc3cc(/N=N/c4ccccc4)ccc3O)c(C)c12.
What is the InChIKey of 4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol?
The InChIKey is ULYVTNIUEFRVMK-GYPKSUDCSA-N. The full InChI is InChI=1S/C23H22N6O/c1-14-22-16(3)29(17(4)23(22)15(2)26-25-14)24-13-18-12-20(10-11-21(18)30)28-27-19-8-6-5-7-9-19/h5-13,30H,1-4H3/b24-13?,28-27+.
What are the key properties of 4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol?
4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol has a molecular weight of 398.47 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyldiazenyl-2-[(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)iminomethyl]phenol is sourced from PubChem (CID 4588127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).