(1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine

C46H35N9O — CID 88966152

IUPAC(1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine
SMILES[H]/N=C\C=C/C(=N\[H])c1cc(-c2cc(-c3cc(/C(N)=C/C=C\N)cc(-c4cccnn4)c3)cc(N3c4ccccc4Oc4ccccc43)c2)cc(-c2cccnn2)c1
InChIInChI=1S/C46H35N9O/c47-17-5-9-39(49)34-22-30(24-36(26-34)41-11-7-19-51-53-41)32-21-33(31-23-35(40(50)10-6-18-48)27-37(25-31)42-12-8-20-52-54-42)29-38(28-32)55-43-13-1-3-15-45(43)56-46-16-4-2-14-44(46)55/h1-29,47,49H,48,50H2/b9-5-,18-6-,40-10-,47-17-,49-39+
InChIKeyHPZIODAORXLIHK-FIPCNHDYSA-N
MW729.85 g/mol
LogP9.86
Rot. Bonds10

About (1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine

(1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine (PubChem CID 88966152) has the molecular formula C46H35N9O and a molecular weight of 729.85 g/mol. Its IUPAC name is (1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine
PubChem CID88966152
Molecular FormulaC46H35N9O
Molecular Weight729.85 g/mol
Exact Mass729.30
IUPAC Name(1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine
SMILES[H]/N=C\C=C/C(=N\[H])c1cc(-c2cc(-c3cc(/C(N)=C/C=C\N)cc(-c4cccnn4)c3)cc(N3c4ccccc4Oc4ccccc43)c2)cc(-c2cccnn2)c1
InChIInChI=1S/C46H35N9O/c47-17-5-9-39(49)34-22-30(24-36(26-34)41-11-7-19-51-53-41)32-21-33(31-23-35(40(50)10-6-18-48)27-37(25-31)42-12-8-20-52-54-42)29-38(28-32)55-43-13-1-3-15-45(43)56-46-16-4-2-14-44(46)55/h1-29,47,49H,48,50H2/b9-5-,18-6-,40-10-,47-17-,49-39+
InChIKeyHPZIODAORXLIHK-FIPCNHDYSA-N
XLogP9.86
TPSA163.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.85
LogP ≤ 59.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine 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,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine (CID 88966152) is (1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine is [H]/N=C\C=C/C(=N\[H])c1cc(-c2cc(-c3cc(/C(N)=C/C=C\N)cc(-c4cccnn4)c3)cc(N3c4ccccc4Oc4ccccc43)c2)cc(-c2cccnn2)c1.
What is the InChIKey of (1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine?
The InChIKey is HPZIODAORXLIHK-FIPCNHDYSA-N. The full InChI is InChI=1S/C46H35N9O/c47-17-5-9-39(49)34-22-30(24-36(26-34)41-11-7-19-51-53-41)32-21-33(31-23-35(40(50)10-6-18-48)27-37(25-31)42-12-8-20-52-54-42)29-38(28-32)55-43-13-1-3-15-45(43)56-46-16-4-2-14-44(46)55/h1-29,47,49H,48,50H2/b9-5-,18-6-,40-10-,47-17-,49-39+.
What are the key properties of (1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine?
(1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine has a molecular weight of 729.85 g/mol, XLogP of 9.86, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1-[3-[3-[3-[(Z)-4-iminobut-2-enimidoyl]-5-pyridazin-3-ylphenyl]-5-phenoxazin-10-ylphenyl]-5-pyridazin-3-ylphenyl]buta-1,3-diene-1,4-diamine is sourced from PubChem (CID 88966152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).