2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

C67H33F3N8 — CID 137381406

IUPAC2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2cc(-c3c(C#N)cccc3C(F)(F)F)c(-n3c4ccc(-c5cccc(C#N)c5)cc4c4cc(-c5cccc(C#N)c5)ccc43)cc2C#N)c1
InChIInChI=1S/C67H33F3N8/c68-67(69,70)59-15-5-14-52(38-75)66(59)58-33-64(77-60-20-16-48(44-10-1-6-40(24-44)34-71)28-54(60)55-29-49(17-21-61(55)77)45-11-2-7-41(25-45)35-72)53(39-76)32-65(58)78-62-22-18-50(46-12-3-8-42(26-46)36-73)30-56(62)57-31-51(19-23-63(57)78)47-13-4-9-43(27-47)37-74/h1-33H
InChIKeyFGEPBNUDEKIICP-UHFFFAOYSA-N
MW1007.05 g/mol
LogP16.46
Rot. Bonds7

About 2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137381406) has the molecular formula C67H33F3N8 and a molecular weight of 1007.05 g/mol. Its IUPAC name is 2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137381406
Molecular FormulaC67H33F3N8
Molecular Weight1007.05 g/mol
Exact Mass1006.28
IUPAC Name2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2cc(-c3c(C#N)cccc3C(F)(F)F)c(-n3c4ccc(-c5cccc(C#N)c5)cc4c4cc(-c5cccc(C#N)c5)ccc43)cc2C#N)c1
InChIInChI=1S/C67H33F3N8/c68-67(69,70)59-15-5-14-52(38-75)66(59)58-33-64(77-60-20-16-48(44-10-1-6-40(24-44)34-71)28-54(60)55-29-49(17-21-61(55)77)45-11-2-7-41(25-45)35-72)53(39-76)32-65(58)78-62-22-18-50(46-12-3-8-42(26-46)36-73)30-56(62)57-31-51(19-23-63(57)78)47-13-4-9-43(27-47)37-74/h1-33H
InChIKeyFGEPBNUDEKIICP-UHFFFAOYSA-N
XLogP16.46
TPSA152.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.05
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381430
2,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382087
4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile
CID 146519822
3-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499548
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138498988
3-[9-[2-[2-[3-(3-cyanophenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 138554404
2-[9-[2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155377871
5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302793
3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 142465777
5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-5-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499811
4,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-2-(3-cyanophenyl)benzonitrile
CID 155377784
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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 137381406) is 2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2cc(-c3c(C#N)cccc3C(F)(F)F)c(-n3c4ccc(-c5cccc(C#N)c5)cc4c4cc(-c5cccc(C#N)c5)ccc43)cc2C#N)c1.
What is the InChIKey of 2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is FGEPBNUDEKIICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H33F3N8/c68-67(69,70)59-15-5-14-52(38-75)66(59)58-33-64(77-60-20-16-48(44-10-1-6-40(24-44)34-71)28-54(60)55-29-49(17-21-61(55)77)45-11-2-7-41(25-45)35-72)53(39-76)32-65(58)78-62-22-18-50(46-12-3-8-42(26-46)36-73)30-56(62)57-31-51(19-23-63(57)78)47-13-4-9-43(27-47)37-74/h1-33H.
What are the key properties of 2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1007.05 g/mol, XLogP of 16.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137381406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).