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

C83H49F3N8 — CID 137386769

IUPAC2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccc(-c5ccc(-c6ccccc6)nc5)cc4c4cc(-c5ccc(-c6ccccc6)nc5)ccc43)c(C#N)cc2-n2c3ccc(-c4ccc(-c5ccccc5)nc4)cc3c3cc(-c4ccc(-c5ccccc5)nc4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C83H49F3N8/c84-83(85,86)67-38-52(46-87)37-65(39-67)68-45-81(93-77-33-25-57(61-21-29-73(89-48-61)53-13-5-1-6-14-53)40-69(77)70-41-58(26-34-78(70)93)62-22-30-74(90-49-62)54-15-7-2-8-16-54)66(47-88)44-82(68)94-79-35-27-59(63-23-31-75(91-50-63)55-17-9-3-10-18-55)42-71(79)72-43-60(28-36-80(72)94)64-24-32-76(92-51-64)56-19-11-4-12-20-56/h1-45,48-51H
InChIKeyYNRSWJHDQVSGIT-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-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile

2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386769) 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-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386769
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-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccc(-c5ccc(-c6ccccc6)nc5)cc4c4cc(-c5ccc(-c6ccccc6)nc5)ccc43)c(C#N)cc2-n2c3ccc(-c4ccc(-c5ccccc5)nc4)cc3c3cc(-c4ccc(-c5ccccc5)nc4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C83H49F3N8/c84-83(85,86)67-38-52(46-87)37-65(39-67)68-45-81(93-77-33-25-57(61-21-29-73(89-48-61)53-13-5-1-6-14-53)40-69(77)70-41-58(26-34-78(70)93)62-22-30-74(90-49-62)54-15-7-2-8-16-54)66(47-88)44-82(68)94-79-35-27-59(63-23-31-75(91-50-63)55-17-9-3-10-18-55)42-71(79)72-43-60(28-36-80(72)94)64-24-32-76(92-51-64)56-19-11-4-12-20-56/h1-45,48-51H
InChIKeyYNRSWJHDQVSGIT-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-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 137386769) is 2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-c2cc(-n3c4ccc(-c5ccc(-c6ccccc6)nc5)cc4c4cc(-c5ccc(-c6ccccc6)nc5)ccc43)c(C#N)cc2-n2c3ccc(-c4ccc(-c5ccccc5)nc4)cc3c3cc(-c4ccc(-c5ccccc5)nc4)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is YNRSWJHDQVSGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H49F3N8/c84-83(85,86)67-38-52(46-87)37-65(39-67)68-45-81(93-77-33-25-57(61-21-29-73(89-48-61)53-13-5-1-6-14-53)40-69(77)70-41-58(26-34-78(70)93)62-22-30-74(90-49-62)54-15-7-2-8-16-54)66(47-88)44-82(68)94-79-35-27-59(63-23-31-75(91-50-63)55-17-9-3-10-18-55)42-71(79)72-43-60(28-36-80(72)94)64-24-32-76(92-51-64)56-19-11-4-12-20-56/h1-45,48-51H.
What are the key properties of 2,5-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
2,5-bis[3,6-bis(6-phenyl-3-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(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).