1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine

C24H33NS — CID 69492363

IUPAC1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine
SMILESCC(C)(C)CC(C)(C)c1ccc2c(c1C(C)(C)C)Nc1ccccc1S2
InChIInChI=1S/C24H33NS/c1-22(2,3)15-24(7,8)16-13-14-19-21(20(16)23(4,5)6)25-17-11-9-10-12-18(17)26-19/h9-14,25H,15H2,1-8H3
InChIKeyIXOGAVRSLYUNFK-UHFFFAOYSA-N
MW367.60 g/mol
LogP7.91
Rot. Bonds2

About 1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine

1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine (PubChem CID 69492363) has the molecular formula C24H33NS and a molecular weight of 367.60 g/mol. Its IUPAC name is 1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine.

Molecular Properties

Compound Name1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine
PubChem CID69492363
Molecular FormulaC24H33NS
Molecular Weight367.60 g/mol
Exact Mass367.23
IUPAC Name1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine
SMILESCC(C)(C)CC(C)(C)c1ccc2c(c1C(C)(C)C)Nc1ccccc1S2
InChIInChI=1S/C24H33NS/c1-22(2,3)15-24(7,8)16-13-14-19-21(20(16)23(4,5)6)25-17-11-9-10-12-18(17)26-19/h9-14,25H,15H2,1-8H3
InChIKeyIXOGAVRSLYUNFK-UHFFFAOYSA-N
XLogP7.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.60
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine?
The IUPAC name of 1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine (CID 69492363) is 1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine.
What is the SMILES notation for 1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine?
The canonical SMILES for 1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine is CC(C)(C)CC(C)(C)c1ccc2c(c1C(C)(C)C)Nc1ccccc1S2.
What is the InChIKey of 1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine?
The InChIKey is IXOGAVRSLYUNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NS/c1-22(2,3)15-24(7,8)16-13-14-19-21(20(16)23(4,5)6)25-17-11-9-10-12-18(17)26-19/h9-14,25H,15H2,1-8H3.
What are the key properties of 1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine?
1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine has a molecular weight of 367.60 g/mol, XLogP of 7.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine is sourced from PubChem (CID 69492363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).