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

C83H49F3N8 — CID 137382185

IUPAC2,6-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c(C#N)c(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c1
InChIInChI=1S/C83H49F3N8/c84-83(85,86)67-27-13-26-60(50-87)82(67)61-48-80(93-76-40-36-56(72-32-14-28-68(89-72)52-18-5-1-6-19-52)44-62(76)63-45-57(37-41-77(63)93)73-33-15-29-69(90-73)53-20-7-2-8-21-53)66(51-88)81(49-61)94-78-42-38-58(74-34-16-30-70(91-74)54-22-9-3-10-23-54)46-64(78)65-47-59(39-43-79(65)94)75-35-17-31-71(92-75)55-24-11-4-12-25-55/h1-49H
InChIKeyQMGZJJSIGJSVSN-UHFFFAOYSA-N
MW1215.36 g/mol
LogP21.23
Rot. Bonds11

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

2,6-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137382185) has the molecular formula C83H49F3N8 and a molecular weight of 1215.36 g/mol. Its IUPAC name is 2,6-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137382185
Molecular FormulaC83H49F3N8
Molecular Weight1215.36 g/mol
Exact Mass1214.40
IUPAC Name2,6-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c(C#N)c(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c1
InChIInChI=1S/C83H49F3N8/c84-83(85,86)67-27-13-26-60(50-87)82(67)61-48-80(93-76-40-36-56(72-32-14-28-68(89-72)52-18-5-1-6-19-52)44-62(76)63-45-57(37-41-77(63)93)73-33-15-29-69(90-73)53-20-7-2-8-21-53)66(51-88)81(49-61)94-78-42-38-58(74-34-16-30-70(91-74)54-22-9-3-10-23-54)46-64(78)65-47-59(39-43-79(65)94)75-35-17-31-71(92-75)55-24-11-4-12-25-55/h1-49H
InChIKeyQMGZJJSIGJSVSN-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 2,6-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 137382185) is 2,6-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c(C#N)c(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c1.
What is the InChIKey of 2,6-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is QMGZJJSIGJSVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H49F3N8/c84-83(85,86)67-27-13-26-60(50-87)82(67)61-48-80(93-76-40-36-56(72-32-14-28-68(89-72)52-18-5-1-6-19-52)44-62(76)63-45-57(37-41-77(63)93)73-33-15-29-69(90-73)53-20-7-2-8-21-53)66(51-88)81(49-61)94-78-42-38-58(74-34-16-30-70(91-74)54-22-9-3-10-23-54)46-64(78)65-47-59(39-43-79(65)94)75-35-17-31-71(92-75)55-24-11-4-12-25-55/h1-49H.
What are the key properties of 2,6-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[3,6-bis(6-phenyl-2-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 2,6-bis[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137382185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).