1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine

C26H28N2S — CID 156777540

IUPAC1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine
SMILESCC(C)(C)CC(C)(C)c1ccc2nc3ccccc3nc2c1Sc1ccccc1
InChIInChI=1S/C26H28N2S/c1-25(2,3)17-26(4,5)19-15-16-22-23(24(19)29-18-11-7-6-8-12-18)28-21-14-10-9-13-20(21)27-22/h6-16H,17H2,1-5H3
InChIKeyNQJYPRRRRWJDFI-UHFFFAOYSA-N
MW400.59 g/mol
LogP7.65
Rot. Bonds4

About 1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine

1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine (PubChem CID 156777540) has the molecular formula C26H28N2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine.

Molecular Properties

Compound Name1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine
PubChem CID156777540
Molecular FormulaC26H28N2S
Molecular Weight400.59 g/mol
Exact Mass400.20
IUPAC Name1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine
SMILESCC(C)(C)CC(C)(C)c1ccc2nc3ccccc3nc2c1Sc1ccccc1
InChIInChI=1S/C26H28N2S/c1-25(2,3)17-26(4,5)19-15-16-22-23(24(19)29-18-11-7-6-8-12-18)28-21-14-10-9-13-20(21)27-22/h6-16H,17H2,1-5H3
InChIKeyNQJYPRRRRWJDFI-UHFFFAOYSA-N
XLogP7.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine?
The IUPAC name of 1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine (CID 156777540) is 1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine.
What is the SMILES notation for 1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine?
The canonical SMILES for 1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine is CC(C)(C)CC(C)(C)c1ccc2nc3ccccc3nc2c1Sc1ccccc1.
What is the InChIKey of 1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine?
The InChIKey is NQJYPRRRRWJDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2S/c1-25(2,3)17-26(4,5)19-15-16-22-23(24(19)29-18-11-7-6-8-12-18)28-21-14-10-9-13-20(21)27-22/h6-16H,17H2,1-5H3.
What are the key properties of 1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine?
1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine has a molecular weight of 400.59 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanyl-2-(2,4,4-trimethylpentan-2-yl)phenazine is sourced from PubChem (CID 156777540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).