tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate

C23H22NO3S+ — CID 164717635

IUPACtert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc([S+]2c3ccccc3Nc3ccccc32)cc1
InChIInChI=1S/C23H22NO3S/c1-23(2,3)27-22(25)26-16-12-14-17(15-13-16)28-20-10-6-4-8-18(20)24-19-9-5-7-11-21(19)28/h4-15,24H,1-3H3/q+1
InChIKeyGUBABFRBEFZOCR-UHFFFAOYSA-N
MW392.50 g/mol
LogP6.15
Rot. Bonds2

About tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate

tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate (PubChem CID 164717635) has the molecular formula C23H22NO3S+ and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate
PubChem CID164717635
Molecular FormulaC23H22NO3S+
Molecular Weight392.50 g/mol
Exact Mass392.13
IUPAC Nametert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc([S+]2c3ccccc3Nc3ccccc32)cc1
InChIInChI=1S/C23H22NO3S/c1-23(2,3)27-22(25)26-16-12-14-17(15-13-16)28-20-10-6-4-8-18(20)24-19-9-5-7-11-21(19)28/h4-15,24H,1-3H3/q+1
InChIKeyGUBABFRBEFZOCR-UHFFFAOYSA-N
XLogP6.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4-phenoxathiin-10-ium-10-ylphenyl) carbonate
CID 164717697
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl [4-[9-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]fluoren-9-yl]phenyl] carbonate
CID 68898007
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
tert-butyl (4-butylphenyl) carbonate
CID 22625486
tert-butyl (4-pyrazol-1-ylphenyl) carbonate
CID 56794074
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate?
The IUPAC name of tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate (CID 164717635) is tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate?
The canonical SMILES for tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate is CC(C)(C)OC(=O)Oc1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.
What is the InChIKey of tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate?
The InChIKey is GUBABFRBEFZOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22NO3S/c1-23(2,3)27-22(25)26-16-12-14-17(15-13-16)28-20-10-6-4-8-18(20)24-19-9-5-7-11-21(19)28/h4-15,24H,1-3H3/q+1.
What are the key properties of tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate?
tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate has a molecular weight of 392.50 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-(10H-phenothiazin-5-ium-5-yl)phenyl] carbonate is sourced from PubChem (CID 164717635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).