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

C56H32F3N5O4 — CID 134169853

IUPAC2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(N2c3ccccc3Oc3ccccc32)c(N2c3ccccc3Oc3ccccc32)c(N2c3ccccc3Oc3ccccc32)c(C(F)(F)F)c1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C56H32F3N5O4/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
InChIKeyVRWPHRGGRAMBDJ-UHFFFAOYSA-N
MW895.90 g/mol
LogP16.88
Rot. Bonds4

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

2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 134169853) has the molecular formula C56H32F3N5O4 and a molecular weight of 895.90 g/mol. Its IUPAC name is 2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID134169853
Molecular FormulaC56H32F3N5O4
Molecular Weight895.90 g/mol
Exact Mass895.24
IUPAC Name2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(N2c3ccccc3Oc3ccccc32)c(N2c3ccccc3Oc3ccccc32)c(N2c3ccccc3Oc3ccccc32)c(C(F)(F)F)c1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C56H32F3N5O4/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
InChIKeyVRWPHRGGRAMBDJ-UHFFFAOYSA-N
XLogP16.88
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.90
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

10-[3,5-di(phenoxazin-10-yl)-2,4,6-tris(trifluoromethyl)phenyl]phenoxazine
CID 154940540
2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile
CID 134169867
2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile
CID 134183428
2-phenoxazin-10-ylbenzene-1,3-dicarbonitrile
CID 145009760
4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile
CID 139549866
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
11-phenyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140893612
11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine
CID 134169828
3-[3-cyano-2,5-di(phenoxazin-10-yl)phenyl]-2,5-di(phenoxazin-10-yl)benzonitrile
CID 135273556
2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3,5-bis(2-phenoxazin-10-ylphenyl)pyridine-4-carbonitrile
CID 137368725
10-(2,6-dichlorophenyl)phenoxazine
CID 126602381
2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile
CID 159609421

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile (CID 134169853) is 2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1c(N2c3ccccc3Oc3ccccc32)c(N2c3ccccc3Oc3ccccc32)c(N2c3ccccc3Oc3ccccc32)c(C(F)(F)F)c1N1c2ccccc2Oc2ccccc21.
What is the InChIKey of 2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is VRWPHRGGRAMBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32F3N5O4/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(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile?
2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 895.90 g/mol, XLogP of 16.88, 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(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134169853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).