1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile

C26H31N3O2S — CID 139680561

IUPAC1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile
SMILESCCCCCCOc1c(C#N)c(C#N)c(OCCCCCC)c2c1Nc1ccccc1S2
InChIInChI=1S/C26H31N3O2S/c1-3-5-7-11-15-30-24-19(17-27)20(18-28)25(31-16-12-8-6-4-2)26-23(24)29-21-13-9-10-14-22(21)32-26/h9-10,13-14,29H,3-8,11-12,15-16H2,1-2H3
InChIKeyYYWBFNXHBOCLEH-UHFFFAOYSA-N
MW449.62 g/mol
LogP7.56
Rot. Bonds12

About 1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile

1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile (PubChem CID 139680561) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile
PubChem CID139680561
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile
SMILESCCCCCCOc1c(C#N)c(C#N)c(OCCCCCC)c2c1Nc1ccccc1S2
InChIInChI=1S/C26H31N3O2S/c1-3-5-7-11-15-30-24-19(17-27)20(18-28)25(31-16-12-8-6-4-2)26-23(24)29-21-13-9-10-14-22(21)32-26/h9-10,13-14,29H,3-8,11-12,15-16H2,1-2H3
InChIKeyYYWBFNXHBOCLEH-UHFFFAOYSA-N
XLogP7.56
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile
CID 139680524
1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile
CID 139680523
10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile
CID 139680602
1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile
CID 139680609
1,4-dibutoxyanthracene-2,3-dicarbonitrile
CID 118040405
2-hexoxynaphthalene-1-carbonitrile
CID 22685453
1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide
CID 173481515
9,10-dioctoxyanthracene
CID 21304201
3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile
CID 150582810
1,5-dihexoxynaphthalene-2,6-dicarbonitrile
CID 10667387
4,5-bis(3,5-dichlorophenyl)-3,6-dihexoxybenzene-1,2-dicarbonitrile
CID 135071914
2-heptyl-4-methyl-10H-pyrimido[5,4-b][1,4]benzothiazine
CID 142426961

Frequently Asked Questions

What is the IUPAC name of 1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile?
The IUPAC name of 1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile (CID 139680561) is 1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile.
What is the SMILES notation for 1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile?
The canonical SMILES for 1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile is CCCCCCOc1c(C#N)c(C#N)c(OCCCCCC)c2c1Nc1ccccc1S2.
What is the InChIKey of 1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile?
The InChIKey is YYWBFNXHBOCLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-3-5-7-11-15-30-24-19(17-27)20(18-28)25(31-16-12-8-6-4-2)26-23(24)29-21-13-9-10-14-22(21)32-26/h9-10,13-14,29H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of 1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile?
1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile has a molecular weight of 449.62 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile is sourced from PubChem (CID 139680561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).