4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine

C26H22N6 — CID 92534193

IUPAC4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine
SMILESC(=C\c1ccccc1)\C=N\Nc1nnc(N/N=C/C=C/c2ccccc2)c2ccccc12
InChIInChI=1S/C26H22N6/c1-3-11-21(12-4-1)15-9-19-27-29-25-23-17-7-8-18-24(23)26(32-31-25)30-28-20-10-16-22-13-5-2-6-14-22/h1-20H,(H,29,31)(H,30,32)/b15-9-,16-10+,27-19+,28-20+
InChIKeyAYTJSHHESVZMRL-RFOHKOFJSA-N
MW418.50 g/mol
LogP5.85
Rot. Bonds8

About 4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine

4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine (PubChem CID 92534193) has the molecular formula C26H22N6 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine.

Molecular Properties

Compound Name4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine
PubChem CID92534193
Molecular FormulaC26H22N6
Molecular Weight418.50 g/mol
Exact Mass418.19
IUPAC Name4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine
SMILESC(=C\c1ccccc1)\C=N\Nc1nnc(N/N=C/C=C/c2ccccc2)c2ccccc12
InChIInChI=1S/C26H22N6/c1-3-11-21(12-4-1)15-9-19-27-29-25-23-17-7-8-18-24(23)26(32-31-25)30-28-20-10-16-22-13-5-2-6-14-22/h1-20H,(H,29,31)(H,30,32)/b15-9-,16-10+,27-19+,28-20+
InChIKeyAYTJSHHESVZMRL-RFOHKOFJSA-N
XLogP5.85
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.85
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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Related Compounds

3,5,6-trichloro-N-(cinnamylideneamino)pyridin-2-amine
CID 3908635
N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2H-tetrazol-5-amine
CID 6894212
3-N-(cinnamylideneamino)-1,2,4-triazole-3,4-diamine
CID 4289184
[(E)-[(Z)-3-phenylprop-2-enylidene]amino]urea
CID 92529945
1,3-bis(cinnamylideneamino)urea
CID 2823909
3-[(E)-[[4-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]phenol
CID 92856506
1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine
CID 71482556
N-(cinnamylideneamino)-4,5-diphenyl-1,3-thiazol-2-amine
CID 73204472
2,4-difluoro-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]aniline
CID 6903041
1-phenyl-N-[[(E)-3-phenylprop-2-enylidene]amino]methanamine
CID 110839665
2,7-dimethyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinolin-4-amine
CID 45481257
1,2-bis[(E)-[(E)-3-phenylprop-2-enylidene]amino]guanidine
CID 86279058

Frequently Asked Questions

What is the IUPAC name of 4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine?
The IUPAC name of 4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine (CID 92534193) is 4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine.
What is the SMILES notation for 4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine?
The canonical SMILES for 4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine is C(=C\c1ccccc1)\C=N\Nc1nnc(N/N=C/C=C/c2ccccc2)c2ccccc12.
What is the InChIKey of 4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine?
The InChIKey is AYTJSHHESVZMRL-RFOHKOFJSA-N. The full InChI is InChI=1S/C26H22N6/c1-3-11-21(12-4-1)15-9-19-27-29-25-23-17-7-8-18-24(23)26(32-31-25)30-28-20-10-16-22-13-5-2-6-14-22/h1-20H,(H,29,31)(H,30,32)/b15-9-,16-10+,27-19+,28-20+.
What are the key properties of 4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine?
4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine has a molecular weight of 418.50 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]-1-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]phthalazine-1,4-diamine is sourced from PubChem (CID 92534193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).