2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile

C70H38F6N6S2 — CID 137369294

IUPAC2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(C#N)c(-c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c1-n1c2ccccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C70H38F6N6S2/c71-69(72,73)43-29-31-49-47-19-7-9-21-53(47)81(59(49)37-43)67-52(40-78)66(42-28-34-58-64(36-42)84-62-26-14-12-24-56(62)80(58)46-17-5-2-6-18-46)68(82-54-22-10-8-20-48(54)50-32-30-44(38-60(50)82)70(74,75)76)51(39-77)65(67)41-27-33-57-63(35-41)83-61-25-13-11-23-55(61)79(57)45-15-3-1-4-16-45/h1-38H
InChIKeyOSEDSPXJQUFBGQ-UHFFFAOYSA-N
MW1141.24 g/mol
LogP20.86
Rot. Bonds6

About 2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile

2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile (PubChem CID 137369294) has the molecular formula C70H38F6N6S2 and a molecular weight of 1141.24 g/mol. Its IUPAC name is 2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
PubChem CID137369294
Molecular FormulaC70H38F6N6S2
Molecular Weight1141.24 g/mol
Exact Mass1140.25
IUPAC Name2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(C#N)c(-c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c1-n1c2ccccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C70H38F6N6S2/c71-69(72,73)43-29-31-49-47-19-7-9-21-53(47)81(59(49)37-43)67-52(40-78)66(42-28-34-58-64(36-42)84-62-26-14-12-24-56(62)80(58)46-17-5-2-6-18-46)68(82-54-22-10-8-20-48(54)50-32-30-44(38-60(50)82)70(74,75)76)51(39-77)65(67)41-27-33-57-63(35-41)83-61-25-13-11-23-55(61)79(57)45-15-3-1-4-16-45/h1-38H
InChIKeyOSEDSPXJQUFBGQ-UHFFFAOYSA-N
XLogP20.86
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.24
LogP ≤ 520.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(10-phenylphenothiazin-1-yl)benzene-1,3-dicarbonitrile
CID 137369213
2,4,5,6-tetrakis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146532465
10-phenyl-3-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]phenothiazine
CID 134476436
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)benzene-1,3-dicarbonitrile
CID 154934131
3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
CID 137368920
2,3,5,6-tetra(carbazol-9-yl)-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 121303123
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 142508548
10-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]phenothiazine
CID 134476408
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155217992
10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine
CID 134475869
3,6-bis(4-carbazol-9-ylphenyl)-9-methylcarbazole;3-(4-carbazol-9-ylphenyl)-9-methylcarbazole;10-methyl-3,7-bis(9-phenylcarbazol-3-yl)phenothiazine;10-methyl-3,7-bis(10-phenylphenothiazin-3-yl)phenothiazine;3-[9-methyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-10-phenylphenothiazine;10-methyl-3-(9-phenylcarbazol-3-yl)-7-(10-phenylphenothiazin-3-yl)phenothiazine
CID 159664393
2,6-di(dibenzothiophen-1-yl)-3,4,5-tris[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137369199

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile (CID 137369294) is 2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile is N#Cc1c(-c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(C#N)c(-c2ccc3c(c2)Sc2ccccc2N3c2ccccc2)c1-n1c2ccccc2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The InChIKey is OSEDSPXJQUFBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H38F6N6S2/c71-69(72,73)43-29-31-49-47-19-7-9-21-53(47)81(59(49)37-43)67-52(40-78)66(42-28-34-58-64(36-42)84-62-26-14-12-24-56(62)80(58)46-17-5-2-6-18-46)68(82-54-22-10-8-20-48(54)50-32-30-44(38-60(50)82)70(74,75)76)51(39-77)65(67)41-27-33-57-63(35-41)83-61-25-13-11-23-55(61)79(57)45-15-3-1-4-16-45/h1-38H.
What are the key properties of 2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile has a molecular weight of 1141.24 g/mol, XLogP of 20.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 137369294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).