3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine

C50H32F3N3S3 — CID 134198179

IUPAC3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine
SMILESCN1c2ccccc2Sc2cc(-c3ccc4c(c3)Sc3cc(-c5ccc6c(c5)Sc5ccccc5N6c5ccc(C(F)(F)F)cc5)ccc3N4c3ccccc3)ccc21
InChIInChI=1S/C50H32F3N3S3/c1-54-38-11-5-7-13-44(38)57-46-27-31(15-23-39(46)54)33-17-25-42-48(29-33)59-49-30-34(18-26-43(49)55(42)36-9-3-2-4-10-36)32-16-24-41-47(28-32)58-45-14-8-6-12-40(45)56(41)37-21-19-35(20-22-37)50(51,52)53/h2-30H,1H3
InChIKeyOJDLSCCNHJCISM-UHFFFAOYSA-N
MW828.02 g/mol
LogP16.14
Rot. Bonds4

About 3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine

3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine (PubChem CID 134198179) has the molecular formula C50H32F3N3S3 and a molecular weight of 828.02 g/mol. Its IUPAC name is 3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine.

Molecular Properties

Compound Name3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine
PubChem CID134198179
Molecular FormulaC50H32F3N3S3
Molecular Weight828.02 g/mol
Exact Mass827.17
IUPAC Name3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine
SMILESCN1c2ccccc2Sc2cc(-c3ccc4c(c3)Sc3cc(-c5ccc6c(c5)Sc5ccccc5N6c5ccc(C(F)(F)F)cc5)ccc3N4c3ccccc3)ccc21
InChIInChI=1S/C50H32F3N3S3/c1-54-38-11-5-7-13-44(38)57-46-27-31(15-23-39(46)54)33-17-25-42-48(29-33)59-49-30-34(18-26-43(49)55(42)36-9-3-2-4-10-36)32-16-24-41-47(28-32)58-45-14-8-6-12-40(45)56(41)37-21-19-35(20-22-37)50(51,52)53/h2-30H,1H3
InChIKeyOJDLSCCNHJCISM-UHFFFAOYSA-N
XLogP16.14
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.02
LogP ≤ 516.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine?
The IUPAC name of 3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine (CID 134198179) is 3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine.
What is the SMILES notation for 3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine?
The canonical SMILES for 3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine is CN1c2ccccc2Sc2cc(-c3ccc4c(c3)Sc3cc(-c5ccc6c(c5)Sc5ccccc5N6c5ccc(C(F)(F)F)cc5)ccc3N4c3ccccc3)ccc21.
What is the InChIKey of 3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine?
The InChIKey is OJDLSCCNHJCISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32F3N3S3/c1-54-38-11-5-7-13-44(38)57-46-27-31(15-23-39(46)54)33-17-25-42-48(29-33)59-49-30-34(18-26-43(49)55(42)36-9-3-2-4-10-36)32-16-24-41-47(28-32)58-45-14-8-6-12-40(45)56(41)37-21-19-35(20-22-37)50(51,52)53/h2-30H,1H3.
What are the key properties of 3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine?
3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine has a molecular weight of 828.02 g/mol, XLogP of 16.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-methylphenothiazin-3-yl)-10-phenyl-7-[10-[4-(trifluoromethyl)phenyl]phenothiazin-3-yl]phenothiazine is sourced from PubChem (CID 134198179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).