2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile

C69H39F6N5 — CID 138498990

IUPAC2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
SMILESN#Cc1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c1-c1c(-c2c(C(F)(F)F)cccc2C(F)(F)F)cccc1-n1c2ccccc2c2cc3c4ccccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C69H39F6N5/c70-68(71,72)53-28-17-29-54(69(73,74)75)66(53)48-27-16-35-60(80-58-33-14-10-26-47(58)52-37-50-45-24-8-12-31-56(45)78(62(50)39-64(52)80)43-21-5-2-6-22-43)67(48)65-41(40-76)18-15-34-59(65)79-57-32-13-9-25-46(57)51-36-49-44-23-7-11-30-55(44)77(61(49)38-63(51)79)42-19-3-1-4-20-42/h1-39H
InChIKeyHQQXFOQDZBXFOM-UHFFFAOYSA-N
MW1052.09 g/mol
LogP19.32
Rot. Bonds6

About 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile

2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile (PubChem CID 138498990) has the molecular formula C69H39F6N5 and a molecular weight of 1052.09 g/mol. Its IUPAC name is 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
PubChem CID138498990
Molecular FormulaC69H39F6N5
Molecular Weight1052.09 g/mol
Exact Mass1051.31
IUPAC Name2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
SMILESN#Cc1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c1-c1c(-c2c(C(F)(F)F)cccc2C(F)(F)F)cccc1-n1c2ccccc2c2cc3c4ccccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C69H39F6N5/c70-68(71,72)53-28-17-29-54(69(73,74)75)66(53)48-27-16-35-60(80-58-33-14-10-26-47(58)52-37-50-45-24-8-12-31-56(45)78(62(50)39-64(52)80)43-21-5-2-6-22-43)67(48)65-41(40-76)18-15-34-59(65)79-57-32-13-9-25-46(57)51-36-49-44-23-7-11-30-55(44)77(61(49)38-63(51)79)42-19-3-1-4-20-42/h1-39H
InChIKeyHQQXFOQDZBXFOM-UHFFFAOYSA-N
XLogP19.32
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.09
LogP ≤ 519.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138500036
2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499994
3-(2-carbazol-9-ylphenyl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 129291094
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499837
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170665019
4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526165
3-(3-carbazol-9-yl-9-phenylcarbazol-2-yl)benzene-1,2-dicarbonitrile
CID 134604425
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137382226
2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile
CID 139495914
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137382215
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 137382258
3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138500039

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?
The IUPAC name of 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile (CID 138498990) is 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile.
What is the SMILES notation for 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?
The canonical SMILES for 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile is N#Cc1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c1-c1c(-c2c(C(F)(F)F)cccc2C(F)(F)F)cccc1-n1c2ccccc2c2cc3c4ccccc4n(-c4ccccc4)c3cc21.
What is the InChIKey of 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?
The InChIKey is HQQXFOQDZBXFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H39F6N5/c70-68(71,72)53-28-17-29-54(69(73,74)75)66(53)48-27-16-35-60(80-58-33-14-10-26-47(58)52-37-50-45-24-8-12-31-56(45)78(62(50)39-64(52)80)43-21-5-2-6-22-43)67(48)65-41(40-76)18-15-34-59(65)79-57-32-13-9-25-46(57)51-36-49-44-23-7-11-30-55(44)77(61(49)38-63(51)79)42-19-3-1-4-20-42/h1-39H.
What are the key properties of 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?
2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile has a molecular weight of 1052.09 g/mol, XLogP of 19.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 138498990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).