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

C83H49F3N8 — CID 137386782

IUPAC2,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccc(-c5ccnc(-c6ccccc6)c5)cc4c4cc(-c5ccnc(-c6ccccc6)c5)ccc43)c(C#N)cc2-n2c3ccc(-c4ccnc(-c5ccccc5)c4)cc3c3cc(-c4ccnc(-c5ccccc5)c4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C83H49F3N8/c84-83(85,86)67-38-52(50-87)37-65(39-67)68-49-81(93-77-25-21-57(61-29-33-89-73(44-61)53-13-5-1-6-14-53)40-69(77)70-41-58(22-26-78(70)93)62-30-34-90-74(45-62)54-15-7-2-8-16-54)66(51-88)48-82(68)94-79-27-23-59(63-31-35-91-75(46-63)55-17-9-3-10-18-55)42-71(79)72-43-60(24-28-80(72)94)64-32-36-92-76(47-64)56-19-11-4-12-20-56/h1-49H
InChIKeyTUOUHJHYWMAEOB-UHFFFAOYSA-N
MW1215.36 g/mol
LogP21.23
Rot. Bonds11

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

2,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386782) has the molecular formula C83H49F3N8 and a molecular weight of 1215.36 g/mol. Its IUPAC name is 2,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386782
Molecular FormulaC83H49F3N8
Molecular Weight1215.36 g/mol
Exact Mass1214.40
IUPAC Name2,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccc(-c5ccnc(-c6ccccc6)c5)cc4c4cc(-c5ccnc(-c6ccccc6)c5)ccc43)c(C#N)cc2-n2c3ccc(-c4ccnc(-c5ccccc5)c4)cc3c3cc(-c4ccnc(-c5ccccc5)c4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C83H49F3N8/c84-83(85,86)67-38-52(50-87)37-65(39-67)68-49-81(93-77-25-21-57(61-29-33-89-73(44-61)53-13-5-1-6-14-53)40-69(77)70-41-58(22-26-78(70)93)62-30-34-90-74(45-62)54-15-7-2-8-16-54)66(51-88)48-82(68)94-79-27-23-59(63-31-35-91-75(46-63)55-17-9-3-10-18-55)42-71(79)72-43-60(24-28-80(72)94)64-32-36-92-76(47-64)56-19-11-4-12-20-56/h1-49H
InChIKeyTUOUHJHYWMAEOB-UHFFFAOYSA-N
XLogP21.23
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.36
LogP ≤ 521.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 137386782) is 2,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-c2cc(-n3c4ccc(-c5ccnc(-c6ccccc6)c5)cc4c4cc(-c5ccnc(-c6ccccc6)c5)ccc43)c(C#N)cc2-n2c3ccc(-c4ccnc(-c5ccccc5)c4)cc3c3cc(-c4ccnc(-c5ccccc5)c4)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 2,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is TUOUHJHYWMAEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H49F3N8/c84-83(85,86)67-38-52(50-87)37-65(39-67)68-49-81(93-77-25-21-57(61-29-33-89-73(44-61)53-13-5-1-6-14-53)40-69(77)70-41-58(22-26-78(70)93)62-30-34-90-74(45-62)54-15-7-2-8-16-54)66(51-88)48-82(68)94-79-27-23-59(63-31-35-91-75(46-63)55-17-9-3-10-18-55)42-71(79)72-43-60(24-28-80(72)94)64-32-36-92-76(47-64)56-19-11-4-12-20-56/h1-49H.
What are the key properties of 2,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
2,5-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1215.36 g/mol, XLogP of 21.23, 11 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(2-phenyl-4-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).