3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine

C31H22N2S2 — CID 102170670

IUPAC3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine
SMILESc1ccc(C(c2ccc3c(c2)Sc2ccccc2N3)c2ccc3c(c2)Sc2ccccc2N3)cc1
InChIInChI=1S/C31H22N2S2/c1-2-8-20(9-3-1)31(21-14-16-25-29(18-21)34-27-12-6-4-10-23(27)32-25)22-15-17-26-30(19-22)35-28-13-7-5-11-24(28)33-26/h1-19,31-33H
InChIKeyDIUAIVYPEDKGMT-UHFFFAOYSA-N
MW486.67 g/mol
LogP9.28
Rot. Bonds3

About 3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine

3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine (PubChem CID 102170670) has the molecular formula C31H22N2S2 and a molecular weight of 486.67 g/mol. Its IUPAC name is 3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine.

Molecular Properties

Compound Name3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine
PubChem CID102170670
Molecular FormulaC31H22N2S2
Molecular Weight486.67 g/mol
Exact Mass486.12
IUPAC Name3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine
SMILESc1ccc(C(c2ccc3c(c2)Sc2ccccc2N3)c2ccc3c(c2)Sc2ccccc2N3)cc1
InChIInChI=1S/C31H22N2S2/c1-2-8-20(9-3-1)31(21-14-16-25-29(18-21)34-27-12-6-4-10-23(27)32-25)22-15-17-26-30(19-22)35-28-13-7-5-11-24(28)33-26/h1-19,31-33H
InChIKeyDIUAIVYPEDKGMT-UHFFFAOYSA-N
XLogP9.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine?
The IUPAC name of 3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine (CID 102170670) is 3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine.
What is the SMILES notation for 3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine?
The canonical SMILES for 3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine is c1ccc(C(c2ccc3c(c2)Sc2ccccc2N3)c2ccc3c(c2)Sc2ccccc2N3)cc1.
What is the InChIKey of 3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine?
The InChIKey is DIUAIVYPEDKGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2S2/c1-2-8-20(9-3-1)31(21-14-16-25-29(18-21)34-27-12-6-4-10-23(27)32-25)22-15-17-26-30(19-22)35-28-13-7-5-11-24(28)33-26/h1-19,31-33H.
What are the key properties of 3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine?
3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine has a molecular weight of 486.67 g/mol, XLogP of 9.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10H-phenothiazin-3-yl(phenyl)methyl]-10H-phenothiazine is sourced from PubChem (CID 102170670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).