3,7-ditert-butyl-10H-phenothiazine

C20H25NS — CID 22081245

IUPAC3,7-ditert-butyl-10H-phenothiazine
SMILESCC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)ccc1N2
InChIInChI=1S/C20H25NS/c1-19(2,3)13-7-9-15-17(11-13)22-18-12-14(20(4,5)6)8-10-16(18)21-15/h7-12,21H,1-6H3
InChIKeyFPOZRARWBPCXNY-UHFFFAOYSA-N
MW311.49 g/mol
LogP6.49
Rot. Bonds

About 3,7-ditert-butyl-10H-phenothiazine

3,7-ditert-butyl-10H-phenothiazine (PubChem CID 22081245) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is 3,7-ditert-butyl-10H-phenothiazine.

Molecular Properties

Compound Name3,7-ditert-butyl-10H-phenothiazine
PubChem CID22081245
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC Name3,7-ditert-butyl-10H-phenothiazine
SMILESCC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)ccc1N2
InChIInChI=1S/C20H25NS/c1-19(2,3)13-7-9-15-17(11-13)22-18-12-14(20(4,5)6)8-10-16(18)21-15/h7-12,21H,1-6H3
InChIKeyFPOZRARWBPCXNY-UHFFFAOYSA-N
XLogP6.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.49
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-ditert-butyl-10H-phenothiazine?
The IUPAC name of 3,7-ditert-butyl-10H-phenothiazine (CID 22081245) is 3,7-ditert-butyl-10H-phenothiazine.
What is the SMILES notation for 3,7-ditert-butyl-10H-phenothiazine?
The canonical SMILES for 3,7-ditert-butyl-10H-phenothiazine is CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)ccc1N2.
What is the InChIKey of 3,7-ditert-butyl-10H-phenothiazine?
The InChIKey is FPOZRARWBPCXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS/c1-19(2,3)13-7-9-15-17(11-13)22-18-12-14(20(4,5)6)8-10-16(18)21-15/h7-12,21H,1-6H3.
What are the key properties of 3,7-ditert-butyl-10H-phenothiazine?
3,7-ditert-butyl-10H-phenothiazine has a molecular weight of 311.49 g/mol, XLogP of 6.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-ditert-butyl-10H-phenothiazine is sourced from PubChem (CID 22081245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).