(1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine

C27H21N5O — CID 88966149

IUPAC(1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine
SMILESC=N/C=C(\C=C/N)c1cc(-c2ccnnc2)cc(N2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C27H21N5O/c1-29-17-19(10-12-28)21-14-22(20-11-13-30-31-18-20)16-23(15-21)32-24-6-2-4-8-26(24)33-27-9-5-3-7-25(27)32/h2-18H,1,28H2/b12-10-,19-17+
InChIKeyXPNDBWQWQLJUIU-DRYJUGCWSA-N
MW431.50 g/mol
LogP6.23
Rot. Bonds5

About (1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine

(1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine (PubChem CID 88966149) has the molecular formula C27H21N5O and a molecular weight of 431.50 g/mol. Its IUPAC name is (1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine
PubChem CID88966149
Molecular FormulaC27H21N5O
Molecular Weight431.50 g/mol
Exact Mass431.17
IUPAC Name(1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine
SMILESC=N/C=C(\C=C/N)c1cc(-c2ccnnc2)cc(N2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C27H21N5O/c1-29-17-19(10-12-28)21-14-22(20-11-13-30-31-18-20)16-23(15-21)32-24-6-2-4-8-26(24)33-27-9-5-3-7-25(27)32/h2-18H,1,28H2/b12-10-,19-17+
InChIKeyXPNDBWQWQLJUIU-DRYJUGCWSA-N
XLogP6.23
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine (CID 88966149) is (1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine is C=N/C=C(\C=C/N)c1cc(-c2ccnnc2)cc(N2c3ccccc3Oc3ccccc32)c1.
What is the InChIKey of (1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine?
The InChIKey is XPNDBWQWQLJUIU-DRYJUGCWSA-N. The full InChI is InChI=1S/C27H21N5O/c1-29-17-19(10-12-28)21-14-22(20-11-13-30-31-18-20)16-23(15-21)32-24-6-2-4-8-26(24)33-27-9-5-3-7-25(27)32/h2-18H,1,28H2/b12-10-,19-17+.
What are the key properties of (1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine?
(1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine has a molecular weight of 431.50 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-(methylideneamino)-3-(3-phenoxazin-10-yl-5-pyridazin-4-ylphenyl)buta-1,3-dien-1-amine is sourced from PubChem (CID 88966149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).