1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine

C24H22N6 — CID 71482556

IUPAC1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine
SMILESCc1ccc(/C=N/Nc2nnc(N/N=C/c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C24H22N6/c1-17-7-11-19(12-8-17)15-25-27-23-21-5-3-4-6-22(21)24(30-29-23)28-26-16-20-13-9-18(2)10-14-20/h3-16H,1-2H3,(H,27,29)(H,28,30)/b25-15+,26-16+
InChIKeyXTIALRQUUXTLOG-RYQLWAFASA-N
MW394.48 g/mol
LogP5.14
Rot. Bonds6

About 1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine

1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine (PubChem CID 71482556) has the molecular formula C24H22N6 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine
PubChem CID71482556
Molecular FormulaC24H22N6
Molecular Weight394.48 g/mol
Exact Mass394.19
IUPAC Name1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine
SMILESCc1ccc(/C=N/Nc2nnc(N/N=C/c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C24H22N6/c1-17-7-11-19(12-8-17)15-25-27-23-21-5-3-4-6-22(21)24(30-29-23)28-26-16-20-13-9-18(2)10-14-20/h3-16H,1-2H3,(H,27,29)(H,28,30)/b25-15+,26-16+
InChIKeyXTIALRQUUXTLOG-RYQLWAFASA-N
XLogP5.14
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine (CID 71482556) is 1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine is Cc1ccc(/C=N/Nc2nnc(N/N=C/c3ccc(C)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine?
The InChIKey is XTIALRQUUXTLOG-RYQLWAFASA-N. The full InChI is InChI=1S/C24H22N6/c1-17-7-11-19(12-8-17)15-25-27-23-21-5-3-4-6-22(21)24(30-29-23)28-26-16-20-13-9-18(2)10-14-20/h3-16H,1-2H3,(H,27,29)(H,28,30)/b25-15+,26-16+.
What are the key properties of 1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine?
1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine has a molecular weight of 394.48 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine is sourced from PubChem (CID 71482556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).