4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile

C50H36F3N3S2 — CID 139553565

IUPAC4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)c(N3c4ccccc4Sc4ccccc43)c(C3CCCCC3)c2N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C50H36F3N3S2/c51-50(52,53)36-28-26-34(27-29-36)38-30-37(33-24-22-32(31-54)23-25-33)48(55-39-14-4-8-18-43(39)57-44-19-9-5-15-40(44)55)47(35-12-2-1-3-13-35)49(38)56-41-16-6-10-20-45(41)58-46-21-11-7-17-42(46)56/h4-11,14-30,35H,1-3,12-13H2
InChIKeyWRSKPQXMGJLJPZ-UHFFFAOYSA-N
MW799.99 g/mol
LogP15.83
Rot. Bonds5

About 4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile

4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 139553565) has the molecular formula C50H36F3N3S2 and a molecular weight of 799.99 g/mol. Its IUPAC name is 4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile
PubChem CID139553565
Molecular FormulaC50H36F3N3S2
Molecular Weight799.99 g/mol
Exact Mass799.23
IUPAC Name4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)c(N3c4ccccc4Sc4ccccc43)c(C3CCCCC3)c2N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C50H36F3N3S2/c51-50(52,53)36-28-26-34(27-29-36)38-30-37(33-24-22-32(31-54)23-25-33)48(55-39-14-4-8-18-43(39)57-44-19-9-5-15-40(44)55)47(35-12-2-1-3-13-35)49(38)56-41-16-6-10-20-45(41)58-46-21-11-7-17-42(46)56/h4-11,14-30,35H,1-3,12-13H2
InChIKeyWRSKPQXMGJLJPZ-UHFFFAOYSA-N
XLogP15.83
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.99
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[4-(aziridin-2-yl)phenyl]-3-cyclohexyl-2,4-di(phenothiazin-10-yl)phenyl]benzonitrile
CID 139552734
3-[3-(3-cyanophenyl)-2,5-dicyclohexyl-4-phenothiazin-10-yl-6-phenoxazin-10-ylphenyl]benzonitrile
CID 139553090
10-[3-phenothiazin-10-yl-2-propan-2-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenothiazine
CID 139553554
3-[3-(3-cyanophenyl)-2-cyclohexyl-4,6-di(phenothiazin-10-yl)phenyl]benzonitrile
CID 139553042
10-[3-cyclohexyl-2-(2-methylphenyl)-5-phenothiazin-10-yl-4-[2-(trifluoromethyl)phenyl]phenyl]phenothiazine
CID 153019911
2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile
CID 134169867
10-[2,5-diethyl-3-phenothiazin-10-yl-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]phenoxazine
CID 139553546
2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 137369294
10-[5-methyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]quinolin-8-yl]phenothiazine
CID 176668748
10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine
CID 24814670
4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile
CID 139553206
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 4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 139553565) is 4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)c(N3c4ccccc4Sc4ccccc43)c(C3CCCCC3)c2N2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The InChIKey is WRSKPQXMGJLJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36F3N3S2/c51-50(52,53)36-28-26-34(27-29-36)38-30-37(33-24-22-32(31-54)23-25-33)48(55-39-14-4-8-18-43(39)57-44-19-9-5-15-40(44)55)47(35-12-2-1-3-13-35)49(38)56-41-16-6-10-20-45(41)58-46-21-11-7-17-42(46)56/h4-11,14-30,35H,1-3,12-13H2.
What are the key properties of 4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile has a molecular weight of 799.99 g/mol, XLogP of 15.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclohexyl-2,4-di(phenothiazin-10-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 139553565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).