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

C82H50F3N7 — CID 137386443

IUPAC3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c(-c2cccc(C(F)(F)F)c2)c(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c1
InChIInChI=1S/C82H50F3N7/c83-82(84,85)62-27-13-26-61(46-62)81-79(91-75-40-36-57(71-32-14-28-67(87-71)53-18-5-1-6-19-53)47-63(75)64-48-58(37-41-76(64)91)72-33-15-29-68(88-72)54-20-7-2-8-21-54)44-52(51-86)45-80(81)92-77-42-38-59(73-34-16-30-69(89-73)55-22-9-3-10-23-55)49-65(77)66-50-60(39-43-78(66)92)74-35-17-31-70(90-74)56-24-11-4-12-25-56/h1-50H
InChIKeyTYFHUKXOXTXOFF-UHFFFAOYSA-N
MW1190.35 g/mol
LogP21.35
Rot. Bonds11

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

3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386443) has the molecular formula C82H50F3N7 and a molecular weight of 1190.35 g/mol. Its IUPAC name is 3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386443
Molecular FormulaC82H50F3N7
Molecular Weight1190.35 g/mol
Exact Mass1189.41
IUPAC Name3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c(-c2cccc(C(F)(F)F)c2)c(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c1
InChIInChI=1S/C82H50F3N7/c83-82(84,85)62-27-13-26-61(46-62)81-79(91-75-40-36-57(71-32-14-28-67(87-71)53-18-5-1-6-19-53)47-63(75)64-48-58(37-41-76(64)91)72-33-15-29-68(88-72)54-20-7-2-8-21-54)44-52(51-86)45-80(81)92-77-42-38-59(73-34-16-30-69(89-73)55-22-9-3-10-23-55)49-65(77)66-50-60(39-43-78(66)92)74-35-17-31-70(90-74)56-24-11-4-12-25-56/h1-50H
InChIKeyTYFHUKXOXTXOFF-UHFFFAOYSA-N
XLogP21.35
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.35
LogP ≤ 521.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile (CID 137386443) is 3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c(-c2cccc(C(F)(F)F)c2)c(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c1.
What is the InChIKey of 3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is TYFHUKXOXTXOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H50F3N7/c83-82(84,85)62-27-13-26-61(46-62)81-79(91-75-40-36-57(71-32-14-28-67(87-71)53-18-5-1-6-19-53)47-63(75)64-48-58(37-41-76(64)91)72-33-15-29-68(88-72)54-20-7-2-8-21-54)44-52(51-86)45-80(81)92-77-42-38-59(73-34-16-30-69(89-73)55-22-9-3-10-23-55)49-65(77)66-50-60(39-43-78(66)92)74-35-17-31-70(90-74)56-24-11-4-12-25-56/h1-50H.
What are the key properties of 3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1190.35 g/mol, XLogP of 21.35, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).