1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile

C26H31N3O2S — CID 139680524

IUPAC1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile
SMILESCC(C)CCCOc1c(C#N)c(C#N)c(OCCCC(C)C)c2c1Nc1ccccc1S2
InChIInChI=1S/C26H31N3O2S/c1-17(2)9-7-13-30-24-19(15-27)20(16-28)25(31-14-8-10-18(3)4)26-23(24)29-21-11-5-6-12-22(21)32-26/h5-6,11-12,17-18,29H,7-10,13-14H2,1-4H3
InChIKeyJSORBEBSDNVFEP-UHFFFAOYSA-N
MW449.62 g/mol
LogP7.27
Rot. Bonds10

About 1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile

1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile (PubChem CID 139680524) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile
PubChem CID139680524
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile
SMILESCC(C)CCCOc1c(C#N)c(C#N)c(OCCCC(C)C)c2c1Nc1ccccc1S2
InChIInChI=1S/C26H31N3O2S/c1-17(2)9-7-13-30-24-19(15-27)20(16-28)25(31-14-8-10-18(3)4)26-23(24)29-21-11-5-6-12-22(21)32-26/h5-6,11-12,17-18,29H,7-10,13-14H2,1-4H3
InChIKeyJSORBEBSDNVFEP-UHFFFAOYSA-N
XLogP7.27
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 57.27
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-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile
CID 139680561
1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile
CID 139680523
1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile
CID 139680609
1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile
CID 139680521
4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile
CID 144673793
10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile
CID 139680602
2-bromo-6-(4-methylpentoxy)benzonitrile
CID 114881587
1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide
CID 173481491
2-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289722
ethane;10H-phenothiazine
CID 90730014
3-oxo-2-prop-2-enyl-5H-pyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
CID 70598113
1,4-dibutoxyanthracene-2,3-dicarbonitrile
CID 118040405

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile?
The IUPAC name of 1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile (CID 139680524) is 1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile.
What is the SMILES notation for 1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile?
The canonical SMILES for 1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile is CC(C)CCCOc1c(C#N)c(C#N)c(OCCCC(C)C)c2c1Nc1ccccc1S2.
What is the InChIKey of 1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile?
The InChIKey is JSORBEBSDNVFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-17(2)9-7-13-30-24-19(15-27)20(16-28)25(31-14-8-10-18(3)4)26-23(24)29-21-11-5-6-12-22(21)32-26/h5-6,11-12,17-18,29H,7-10,13-14H2,1-4H3.
What are the key properties of 1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile?
1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile has a molecular weight of 449.62 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile is sourced from PubChem (CID 139680524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).