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

C26H29NS — CID 156780290

IUPAC1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine
SMILESCC(C)(C)CC(C)(C)c1ccc2c(c1-c1ccccc1)Nc1ccccc1S2
InChIInChI=1S/C26H29NS/c1-25(2,3)17-26(4,5)19-15-16-22-24(23(19)18-11-7-6-8-12-18)27-20-13-9-10-14-21(20)28-22/h6-16,27H,17H2,1-5H3
InChIKeyVIPVHFDSGKDOLW-UHFFFAOYSA-N
MW387.59 g/mol
LogP8.28
Rot. Bonds3

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

1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine (PubChem CID 156780290) has the molecular formula C26H29NS and a molecular weight of 387.59 g/mol. Its IUPAC name is 1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine.

Molecular Properties

Compound Name1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine
PubChem CID156780290
Molecular FormulaC26H29NS
Molecular Weight387.59 g/mol
Exact Mass387.20
IUPAC Name1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine
SMILESCC(C)(C)CC(C)(C)c1ccc2c(c1-c1ccccc1)Nc1ccccc1S2
InChIInChI=1S/C26H29NS/c1-25(2,3)17-26(4,5)19-15-16-22-24(23(19)18-11-7-6-8-12-18)27-20-13-9-10-14-21(20)28-22/h6-16,27H,17H2,1-5H3
InChIKeyVIPVHFDSGKDOLW-UHFFFAOYSA-N
XLogP8.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.59
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine
CID 69492363
1,2-diphenyl-10H-phenothiazine
CID 91018279
2-bromo-1-phenyl-10H-phenothiazine
CID 67530397
1-(2-methylheptan-2-yl)-10H-phenothiazine
CID 54452151
1,2-bis(2-methylphenyl)-10H-phenothiazine
CID 141026755
ethane;10H-phenothiazine
CID 90730014
1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine
CID 141242278
10H-phenothiazine-1,2-diol
CID 19596784
1,2-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 19766935
1,2-di(tetracosyl)-10H-phenothiazine
CID 19756653
1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide
CID 173481515
10H-phenothiazine-1-carbaldehyde
CID 12553558

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine?
The IUPAC name of 1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine (CID 156780290) is 1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine.
What is the SMILES notation for 1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine?
The canonical SMILES for 1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine is CC(C)(C)CC(C)(C)c1ccc2c(c1-c1ccccc1)Nc1ccccc1S2.
What is the InChIKey of 1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine?
The InChIKey is VIPVHFDSGKDOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NS/c1-25(2,3)17-26(4,5)19-15-16-22-24(23(19)18-11-7-6-8-12-18)27-20-13-9-10-14-21(20)28-22/h6-16,27H,17H2,1-5H3.
What are the key properties of 1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine?
1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine has a molecular weight of 387.59 g/mol, XLogP of 8.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine is sourced from PubChem (CID 156780290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).