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

C86H50F3N7 — CID 155377796

IUPAC3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(C(F)(F)F)cc2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1
InChIInChI=1S/C86H50F3N7/c87-86(88,89)71-50-84(95-80-40-36-54(91-72-28-9-1-20-58(72)59-21-2-10-29-73(59)91)45-67(80)68-46-55(37-41-81(68)95)92-74-30-11-3-22-60(74)61-23-4-12-31-75(61)92)66(53-19-17-18-52(44-53)51-90)49-85(71)96-82-42-38-56(93-76-32-13-5-24-62(76)63-25-6-14-33-77(63)93)47-69(82)70-48-57(39-43-83(70)96)94-78-34-15-7-26-64(78)65-27-8-16-35-79(65)94/h1-50H
InChIKeyZSSSLRHSWNCRAV-UHFFFAOYSA-N
MW1238.39 g/mol
LogP22.83
Rot. Bonds7

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

3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155377796) has the molecular formula C86H50F3N7 and a molecular weight of 1238.39 g/mol. Its IUPAC name is 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID155377796
Molecular FormulaC86H50F3N7
Molecular Weight1238.39 g/mol
Exact Mass1237.41
IUPAC Name3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(C(F)(F)F)cc2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1
InChIInChI=1S/C86H50F3N7/c87-86(88,89)71-50-84(95-80-40-36-54(91-72-28-9-1-20-58(72)59-21-2-10-29-73(59)91)45-67(80)68-46-55(37-41-81(68)95)92-74-30-11-3-22-60(74)61-23-4-12-31-75(61)92)66(53-19-17-18-52(44-53)51-90)49-85(71)96-82-42-38-56(93-76-32-13-5-24-62(76)63-25-6-14-33-77(63)93)47-69(82)70-48-57(39-43-83(70)96)94-78-34-15-7-26-64(78)65-27-8-16-35-79(65)94/h1-50H
InChIKeyZSSSLRHSWNCRAV-UHFFFAOYSA-N
XLogP22.83
TPSA53.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001238.39
LogP ≤ 522.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 142465777
3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377959
3-[2,5-bis(1-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 159791827
9-[2-(3-cyanophenyl)-4-(2,7-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-2,7-dicarbonitrile
CID 146237938
5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 146238202
9-[4-(3-cyanocarbazol-9-yl)-2-(6-phenyl-2-pyridinyl)-5-(trifluoromethyl)phenyl]carbazole-3-carbonitrile
CID 155216680
3-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499755
3-[2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377828
4-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499420
3-[4,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 142465766
4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526165
9-[2-cyano-4-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 155377727

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile (CID 155377796) is 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(C(F)(F)F)cc2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1.
What is the InChIKey of 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is ZSSSLRHSWNCRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H50F3N7/c87-86(88,89)71-50-84(95-80-40-36-54(91-72-28-9-1-20-58(72)59-21-2-10-29-73(59)91)45-67(80)68-46-55(37-41-81(68)95)92-74-30-11-3-22-60(74)61-23-4-12-31-75(61)92)66(53-19-17-18-52(44-53)51-90)49-85(71)96-82-42-38-56(93-76-32-13-5-24-62(76)63-25-6-14-33-77(63)93)47-69(82)70-48-57(39-43-83(70)96)94-78-34-15-7-26-64(78)65-27-8-16-35-79(65)94/h1-50H.
What are the key properties of 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile?
3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1238.39 g/mol, XLogP of 22.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155377796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).