2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

C111H70F3N5 — CID 121312232

IUPAC2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(C#N)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C111H70F3N5/c1-70-58-87(60-88(59-70)111(112,113)114)106-109(118-102-54-46-83(75-34-18-6-19-35-75)65-93(102)94-66-84(47-55-103(94)118)76-36-20-7-21-37-76)107(116-98-50-42-79(71-26-10-2-11-27-71)61-89(98)90-62-80(43-51-99(90)116)72-28-12-3-13-29-72)97(69-115)108(117-100-52-44-81(73-30-14-4-15-31-73)63-91(100)92-64-82(45-53-101(92)117)74-32-16-5-17-33-74)110(106)119-104-56-48-85(77-38-22-8-23-39-77)67-95(104)96-68-86(49-57-105(96)119)78-40-24-9-25-41-78/h2-68H,1H3
InChIKeyCUVYAVAXGOFYQU-UHFFFAOYSA-N
MW1530.81 g/mol
LogP30.28
Rot. Bonds13

About 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 121312232) has the molecular formula C111H70F3N5 and a molecular weight of 1530.81 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID121312232
Molecular FormulaC111H70F3N5
Molecular Weight1530.81 g/mol
Exact Mass1529.56
IUPAC Name2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(C#N)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C111H70F3N5/c1-70-58-87(60-88(59-70)111(112,113)114)106-109(118-102-54-46-83(75-34-18-6-19-35-75)65-93(102)94-66-84(47-55-103(94)118)76-36-20-7-21-37-76)107(116-98-50-42-79(71-26-10-2-11-27-71)61-89(98)90-62-80(43-51-99(90)116)72-28-12-3-13-29-72)97(69-115)108(117-100-52-44-81(73-30-14-4-15-31-73)63-91(100)92-64-82(45-53-101(92)117)74-32-16-5-17-33-74)110(106)119-104-56-48-85(77-38-22-8-23-39-77)67-95(104)96-68-86(49-57-105(96)119)78-40-24-9-25-41-78/h2-68H,1H3
InChIKeyCUVYAVAXGOFYQU-UHFFFAOYSA-N
XLogP30.28
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001530.81
LogP ≤ 530.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
2,3,5,6-tetrakis(benzo[c]carbazol-7-yl)-4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 121303132
2,3,5,6-tetra(carbazol-9-yl)-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 121303123
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
3-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 167107984
2,4,5-tri(carbazol-9-yl)-6-[3-[9-[2,3,4,6-tetra(carbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazol-3-yl]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 139302869

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 121312232) is 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c(C#N)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is CUVYAVAXGOFYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H70F3N5/c1-70-58-87(60-88(59-70)111(112,113)114)106-109(118-102-54-46-83(75-34-18-6-19-35-75)65-93(102)94-66-84(47-55-103(94)118)76-36-20-7-21-37-76)107(116-98-50-42-79(71-26-10-2-11-27-71)61-89(98)90-62-80(43-51-99(90)116)72-28-12-3-13-29-72)97(69-115)108(117-100-52-44-81(73-30-14-4-15-31-73)63-91(100)92-64-82(45-53-101(92)117)74-32-16-5-17-33-74)110(106)119-104-56-48-85(77-38-22-8-23-39-77)67-95(104)96-68-86(49-57-105(96)119)78-40-24-9-25-41-78/h2-68H,1H3.
What are the key properties of 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1530.81 g/mol, XLogP of 30.28, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 121312232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).