2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile

C56H32F3N5S4 — CID 134169867

IUPAC2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(N2c3ccccc3Sc3ccccc32)c(N2c3ccccc3Sc3ccccc32)c(N2c3ccccc3Sc3ccccc32)c(C(F)(F)F)c1N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C56H32F3N5S4/c57-56(58,59)51-52(61-35-17-1-9-25-43(35)65-44-26-10-2-18-36(44)61)34(33-60)53(62-37-19-3-11-27-45(37)66-46-28-12-4-20-38(46)62)55(64-41-23-7-15-31-49(41)68-50-32-16-8-24-42(50)64)54(51)63-39-21-5-13-29-47(39)67-48-30-14-6-22-40(48)63/h1-32H
InChIKeyDJPKPPGKYXLEJZ-UHFFFAOYSA-N
MW960.17 g/mol
LogP18.31
Rot. Bonds4

About 2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile

2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 134169867) has the molecular formula C56H32F3N5S4 and a molecular weight of 960.17 g/mol. Its IUPAC name is 2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID134169867
Molecular FormulaC56H32F3N5S4
Molecular Weight960.17 g/mol
Exact Mass959.15
IUPAC Name2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(N2c3ccccc3Sc3ccccc32)c(N2c3ccccc3Sc3ccccc32)c(N2c3ccccc3Sc3ccccc32)c(C(F)(F)F)c1N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C56H32F3N5S4/c57-56(58,59)51-52(61-35-17-1-9-25-43(35)65-44-26-10-2-18-36(44)61)34(33-60)53(62-37-19-3-11-27-45(37)66-46-28-12-4-20-38(46)62)55(64-41-23-7-15-31-49(41)68-50-32-16-8-24-42(50)64)54(51)63-39-21-5-13-29-47(39)67-48-30-14-6-22-40(48)63/h1-32H
InChIKeyDJPKPPGKYXLEJZ-UHFFFAOYSA-N
XLogP18.31
TPSA36.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.17
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile
CID 134169853
4,6-difluoro-2-phenothiazin-10-ylpyrimidine-5-carbonitrile
CID 146669264
2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile
CID 134183428
2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
CID 139550200
6-phenothiazin-10-ylbenzo[a]anthracene-5-carbonitrile
CID 145009594
2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile
CID 159645026
2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
CID 170275415
2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile
CID 122609868
phenothiazine-10-carbonitrile
CID 15926111
4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 139553565
10-(1,3,4,5,6,8-hexafluoro-7-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 177493168
4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile
CID 137369213

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile (CID 134169867) is 2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1c(N2c3ccccc3Sc3ccccc32)c(N2c3ccccc3Sc3ccccc32)c(N2c3ccccc3Sc3ccccc32)c(C(F)(F)F)c1N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is DJPKPPGKYXLEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32F3N5S4/c57-56(58,59)51-52(61-35-17-1-9-25-43(35)65-44-26-10-2-18-36(44)61)34(33-60)53(62-37-19-3-11-27-45(37)66-46-28-12-4-20-38(46)62)55(64-41-23-7-15-31-49(41)68-50-32-16-8-24-42(50)64)54(51)63-39-21-5-13-29-47(39)67-48-30-14-6-22-40(48)63/h1-32H.
What are the key properties of 2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile?
2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 960.17 g/mol, XLogP of 18.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134169867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).