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

C83H49F3N8 — CID 137382227

IUPAC2,6-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccc(-c4ccnc(-c5ccccc5)c4)cc3c3cc(-c4ccnc(-c5ccccc5)c4)ccc32)c(C#N)c1-n1c2ccc(-c3ccnc(-c4ccccc4)c3)cc2c2cc(-c3ccnc(-c4ccccc4)c3)ccc21
InChIInChI=1S/C83H49F3N8/c84-83(85,86)71-23-13-22-64(50-87)81(71)65-28-33-80(93-76-29-24-56(60-34-38-89-72(46-60)52-14-5-1-6-15-52)42-66(76)67-43-57(25-30-77(67)93)61-35-39-90-73(47-61)53-16-7-2-8-17-53)70(51-88)82(65)94-78-31-26-58(62-36-40-91-74(48-62)54-18-9-3-10-19-54)44-68(78)69-45-59(27-32-79(69)94)63-37-41-92-75(49-63)55-20-11-4-12-21-55/h1-49H
InChIKeyPXVUMRXKACUDLX-UHFFFAOYSA-N
MW1215.36 g/mol
LogP21.23
Rot. Bonds11

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

2,6-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137382227) has the molecular formula C83H49F3N8 and a molecular weight of 1215.36 g/mol. Its IUPAC name is 2,6-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137382227
Molecular FormulaC83H49F3N8
Molecular Weight1215.36 g/mol
Exact Mass1214.40
IUPAC Name2,6-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccc(-c4ccnc(-c5ccccc5)c4)cc3c3cc(-c4ccnc(-c5ccccc5)c4)ccc32)c(C#N)c1-n1c2ccc(-c3ccnc(-c4ccccc4)c3)cc2c2cc(-c3ccnc(-c4ccccc4)c3)ccc21
InChIInChI=1S/C83H49F3N8/c84-83(85,86)71-23-13-22-64(50-87)81(71)65-28-33-80(93-76-29-24-56(60-34-38-89-72(46-60)52-14-5-1-6-15-52)42-66(76)67-43-57(25-30-77(67)93)61-35-39-90-73(47-61)53-16-7-2-8-17-53)70(51-88)82(65)94-78-31-26-58(62-36-40-91-74(48-62)54-18-9-3-10-19-54)44-68(78)69-45-59(27-32-79(69)94)63-37-41-92-75(49-63)55-20-11-4-12-21-55/h1-49H
InChIKeyPXVUMRXKACUDLX-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(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 137382227) is 2,6-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccc(-c4ccnc(-c5ccccc5)c4)cc3c3cc(-c4ccnc(-c5ccccc5)c4)ccc32)c(C#N)c1-n1c2ccc(-c3ccnc(-c4ccccc4)c3)cc2c2cc(-c3ccnc(-c4ccccc4)c3)ccc21.
What is the InChIKey of 2,6-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is PXVUMRXKACUDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H49F3N8/c84-83(85,86)71-23-13-22-64(50-87)81(71)65-28-33-80(93-76-29-24-56(60-34-38-89-72(46-60)52-14-5-1-6-15-52)42-66(76)67-43-57(25-30-77(67)93)61-35-39-90-73(47-61)53-16-7-2-8-17-53)70(51-88)82(65)94-78-31-26-58(62-36-40-91-74(48-62)54-18-9-3-10-19-54)44-68(78)69-45-59(27-32-79(69)94)63-37-41-92-75(49-63)55-20-11-4-12-21-55/h1-49H.
What are the key properties of 2,6-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[3,6-bis(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[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(2-phenyl-4-pyridinyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137382227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).