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

C100H56F9N7 — CID 122522936

IUPAC3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2ccc(C(F)(F)F)cc2)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C100H56F9N7/c101-98(102,103)61-39-33-58(34-40-61)93-80(57-110)94(59-35-41-62(42-36-59)99(104,105)106)97(116-91-51-47-66(113-85-29-13-5-21-72(85)73-22-6-14-30-86(73)113)55-78(91)79-56-67(48-52-92(79)116)114-87-31-15-7-23-74(87)75-24-8-16-32-88(75)114)95(60-37-43-63(44-38-60)100(107,108)109)96(93)115-89-49-45-64(111-81-25-9-1-17-68(81)69-18-2-10-26-82(69)111)53-76(89)77-54-65(46-50-90(77)115)112-83-27-11-3-19-70(83)71-20-4-12-28-84(71)112/h1-56H
InChIKeyXPISLHMTCAMLSI-UHFFFAOYSA-N
MW1526.58 g/mol
LogP28.20
Rot. Bonds9

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

3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 122522936) has the molecular formula C100H56F9N7 and a molecular weight of 1526.58 g/mol. Its IUPAC name is 3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID122522936
Molecular FormulaC100H56F9N7
Molecular Weight1526.58 g/mol
Exact Mass1525.45
IUPAC Name3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2ccc(C(F)(F)F)cc2)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C100H56F9N7/c101-98(102,103)61-39-33-58(34-40-61)93-80(57-110)94(59-35-41-62(42-36-59)99(104,105)106)97(116-91-51-47-66(113-85-29-13-5-21-72(85)73-22-6-14-30-86(73)113)55-78(91)79-56-67(48-52-92(79)116)114-87-31-15-7-23-74(87)75-24-8-16-32-88(75)114)95(60-37-43-63(44-38-60)100(107,108)109)96(93)115-89-49-45-64(111-81-25-9-1-17-68(81)69-18-2-10-26-82(69)111)53-76(89)77-54-65(46-50-90(77)115)112-83-27-11-3-19-70(83)71-20-4-12-28-84(71)112/h1-56H
InChIKeyXPISLHMTCAMLSI-UHFFFAOYSA-N
XLogP28.20
TPSA53.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001526.58
LogP ≤ 528.20
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-di(carbazol-9-yl)carbazol-9-yl]-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile (CID 122522936) is 3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1c(-c2ccc(C(F)(F)F)cc2)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2ccc(C(F)(F)F)cc2)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is XPISLHMTCAMLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H56F9N7/c101-98(102,103)61-39-33-58(34-40-61)93-80(57-110)94(59-35-41-62(42-36-59)99(104,105)106)97(116-91-51-47-66(113-85-29-13-5-21-72(85)73-22-6-14-30-86(73)113)55-78(91)79-56-67(48-52-92(79)116)114-87-31-15-7-23-74(87)75-24-8-16-32-88(75)114)95(60-37-43-63(44-38-60)100(107,108)109)96(93)115-89-49-45-64(111-81-25-9-1-17-68(81)69-18-2-10-26-82(69)111)53-76(89)77-54-65(46-50-90(77)115)112-83-27-11-3-19-70(83)71-20-4-12-28-84(71)112/h1-56H.
What are the key properties of 3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1526.58 g/mol, XLogP of 28.20, 9 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-di(carbazol-9-yl)carbazol-9-yl]-2,4,6-tris[4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 122522936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).