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

C27H21N5O — CID 88966088

IUPAC(1Z,3Z)-4-(methylideneamino)-1-(3-phenoxazin-10-yl-5-pyridazin-3-ylphenyl)buta-1,3-dien-1-amine
SMILESC=N/C=C\C=C(/N)c1cc(-c2cccnn2)cc(N2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C27H21N5O/c1-29-14-6-8-22(28)19-16-20(23-9-7-15-30-31-23)18-21(17-19)32-24-10-2-4-12-26(24)33-27-13-5-3-11-25(27)32/h2-18H,1,28H2/b14-6-,22-8-
InChIKeyIPYAHJSCPUVWJS-MPEQIHORSA-N
MW431.50 g/mol
LogP6.23
Rot. Bonds5

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

(1Z,3Z)-4-(methylideneamino)-1-(3-phenoxazin-10-yl-5-pyridazin-3-ylphenyl)buta-1,3-dien-1-amine (PubChem CID 88966088) has the molecular formula C27H21N5O and a molecular weight of 431.50 g/mol. Its IUPAC name is (1Z,3Z)-4-(methylideneamino)-1-(3-phenoxazin-10-yl-5-pyridazin-3-ylphenyl)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3Z)-4-(methylideneamino)-1-(3-phenoxazin-10-yl-5-pyridazin-3-ylphenyl)buta-1,3-dien-1-amine
PubChem CID88966088
Molecular FormulaC27H21N5O
Molecular Weight431.50 g/mol
Exact Mass431.17
IUPAC Name(1Z,3Z)-4-(methylideneamino)-1-(3-phenoxazin-10-yl-5-pyridazin-3-ylphenyl)buta-1,3-dien-1-amine
SMILESC=N/C=C\C=C(/N)c1cc(-c2cccnn2)cc(N2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C27H21N5O/c1-29-14-6-8-22(28)19-16-20(23-9-7-15-30-31-23)18-21(17-19)32-24-10-2-4-12-26(24)33-27-13-5-3-11-25(27)32/h2-18H,1,28H2/b14-6-,22-8-
InChIKeyIPYAHJSCPUVWJS-MPEQIHORSA-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'}

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Related Compounds

10-[4-(5,6,7,8,9,10-Hexahydrocycloocta[d]pyridazin-4-yl)phenyl]phenoxazine
CID 168331078
10-(3-Pyridin-2-ylphenyl)phenoxazine
CID 21042147
10-[3,5-Di(pyrazin-2-yl)phenyl]phenoxazine
CID 58251176
10-[3,5-Di(pyridazin-3-yl)phenyl]phenoxazine
CID 58251188
10-[3,5-Di(pyridazin-4-yl)phenyl]phenoxazine
CID 58251195
10-(3,5-Dipyridin-2-ylphenyl)phenoxazine
CID 58251231
10-[3,5-Bis[3,5-bis(6-butylpyridazin-3-yl)phenyl]phenyl]phenoxazine
CID 58251250
10-(3,5-Dipyridin-3-ylphenyl)phenoxazine
CID 58251253
10-[3,5-Bis[3,5-di(pyridazin-3-yl)phenyl]phenyl]phenoxazine
CID 58251254
10-(3,5-Dipyridin-4-ylphenyl)phenoxazine
CID 58251271
10-(4-Pyridin-2-ylphenyl)phenoxazine
CID 59348591
10-(4-Tert-butyl-2,6-dimethylphenyl)-4,8-dimethylpyridazino[4,5-b][1,4]benzoxazine
CID 59573305

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-4-(methylideneamino)-1-(3-phenoxazin-10-yl-5-pyridazin-3-ylphenyl)buta-1,3-dien-1-amine?
The IUPAC name of (1Z,3Z)-4-(methylideneamino)-1-(3-phenoxazin-10-yl-5-pyridazin-3-ylphenyl)buta-1,3-dien-1-amine (CID 88966088) is (1Z,3Z)-4-(methylideneamino)-1-(3-phenoxazin-10-yl-5-pyridazin-3-ylphenyl)buta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3Z)-4-(methylideneamino)-1-(3-phenoxazin-10-yl-5-pyridazin-3-ylphenyl)buta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3Z)-4-(methylideneamino)-1-(3-phenoxazin-10-yl-5-pyridazin-3-ylphenyl)buta-1,3-dien-1-amine is C=N/C=C\C=C(/N)c1cc(-c2cccnn2)cc(N2c3ccccc3Oc3ccccc32)c1.
What is the InChIKey of (1Z,3Z)-4-(methylideneamino)-1-(3-phenoxazin-10-yl-5-pyridazin-3-ylphenyl)buta-1,3-dien-1-amine?
The InChIKey is IPYAHJSCPUVWJS-MPEQIHORSA-N. The full InChI is InChI=1S/C27H21N5O/c1-29-14-6-8-22(28)19-16-20(23-9-7-15-30-31-23)18-21(17-19)32-24-10-2-4-12-26(24)33-27-13-5-3-11-25(27)32/h2-18H,1,28H2/b14-6-,22-8-.
What are the key properties of (1Z,3Z)-4-(methylideneamino)-1-(3-phenoxazin-10-yl-5-pyridazin-3-ylphenyl)buta-1,3-dien-1-amine?
(1Z,3Z)-4-(methylideneamino)-1-(3-phenoxazin-10-yl-5-pyridazin-3-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,3Z)-4-(methylideneamino)-1-(3-phenoxazin-10-yl-5-pyridazin-3-ylphenyl)buta-1,3-dien-1-amine is sourced from PubChem (CID 88966088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).