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

C83H49F3N8 — CID 137382085

IUPAC2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ccc(-c5ccccc5)nc4)cc3c3cc(-c4ccc(-c5ccccc5)nc4)ccc32)c(-c2c(C#N)cccc2C(F)(F)F)cc1-n1c2ccc(-c3ccc(-c4ccccc4)nc3)cc2c2cc(-c3ccc(-c4ccccc4)nc3)ccc21
InChIInChI=1S/C83H49F3N8/c84-83(85,86)71-23-13-22-60(46-87)82(71)70-45-80(93-76-36-28-56(61-24-32-72(89-48-61)52-14-5-1-6-15-52)40-66(76)67-41-57(29-37-77(67)93)62-25-33-73(90-49-62)53-16-7-2-8-17-53)65(47-88)44-81(70)94-78-38-30-58(63-26-34-74(91-50-63)54-18-9-3-10-19-54)42-68(78)69-43-59(31-39-79(69)94)64-27-35-75(92-51-64)55-20-11-4-12-21-55/h1-45,48-51H
InChIKeyUGHRUTDXOXNUSJ-UHFFFAOYSA-N
MW1215.36 g/mol
LogP21.23
Rot. Bonds11

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

2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137382085) has the molecular formula C83H49F3N8 and a molecular weight of 1215.36 g/mol. Its IUPAC name is 2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137382085
Molecular FormulaC83H49F3N8
Molecular Weight1215.36 g/mol
Exact Mass1214.40
IUPAC Name2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ccc(-c5ccccc5)nc4)cc3c3cc(-c4ccc(-c5ccccc5)nc4)ccc32)c(-c2c(C#N)cccc2C(F)(F)F)cc1-n1c2ccc(-c3ccc(-c4ccccc4)nc3)cc2c2cc(-c3ccc(-c4ccccc4)nc3)ccc21
InChIInChI=1S/C83H49F3N8/c84-83(85,86)71-23-13-22-60(46-87)82(71)70-45-80(93-76-36-28-56(61-24-32-72(89-48-61)52-14-5-1-6-15-52)40-66(76)67-41-57(29-37-77(67)93)62-25-33-73(90-49-62)53-16-7-2-8-17-53)65(47-88)44-81(70)94-78-38-30-58(63-26-34-74(91-50-63)54-18-9-3-10-19-54)42-68(78)69-43-59(31-39-79(69)94)64-27-35-75(92-51-64)55-20-11-4-12-21-55/h1-45,48-51H
InChIKeyUGHRUTDXOXNUSJ-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(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 137382085) is 2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccc(-c4ccc(-c5ccccc5)nc4)cc3c3cc(-c4ccc(-c5ccccc5)nc4)ccc32)c(-c2c(C#N)cccc2C(F)(F)F)cc1-n1c2ccc(-c3ccc(-c4ccccc4)nc3)cc2c2cc(-c3ccc(-c4ccccc4)nc3)ccc21.
What is the InChIKey of 2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is UGHRUTDXOXNUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H49F3N8/c84-83(85,86)71-23-13-22-60(46-87)82(71)70-45-80(93-76-36-28-56(61-24-32-72(89-48-61)52-14-5-1-6-15-52)40-66(76)67-41-57(29-37-77(67)93)62-25-33-73(90-49-62)53-16-7-2-8-17-53)65(47-88)44-81(70)94-78-38-30-58(63-26-34-74(91-50-63)54-18-9-3-10-19-54)42-68(78)69-43-59(31-39-79(69)94)64-27-35-75(92-51-64)55-20-11-4-12-21-55/h1-45,48-51H.
What are the key properties of 2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(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(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137382085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).