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

C93H53F3N8 — CID 149011330

IUPAC2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(-c3c(C#N)cccc3-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c(C(F)(F)F)c1
InChIInChI=1S/C93H53F3N8/c94-93(95,96)77-48-56(54-97)36-42-63(77)57-37-43-90(103-86-44-38-59(99-78-27-9-1-19-64(78)65-20-2-10-28-79(65)99)50-72(86)73-51-60(39-45-87(73)103)100-80-29-11-3-21-66(80)67-22-4-12-30-81(67)100)76(49-57)92-58(55-98)18-17-35-91(92)104-88-46-40-61(101-82-31-13-5-23-68(82)69-24-6-14-32-83(69)101)52-74(88)75-53-62(41-47-89(75)104)102-84-33-15-7-25-70(84)71-26-8-16-34-85(71)102/h1-53H
InChIKeyQBOXJPOQXXYWPI-UHFFFAOYSA-N
MW1339.50 g/mol
LogP24.37
Rot. Bonds8

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

2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (PubChem CID 149011330) has the molecular formula C93H53F3N8 and a molecular weight of 1339.50 g/mol. Its IUPAC name is 2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
PubChem CID149011330
Molecular FormulaC93H53F3N8
Molecular Weight1339.50 g/mol
Exact Mass1338.43
IUPAC Name2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(-c3c(C#N)cccc3-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c(C(F)(F)F)c1
InChIInChI=1S/C93H53F3N8/c94-93(95,96)77-48-56(54-97)36-42-63(77)57-37-43-90(103-86-44-38-59(99-78-27-9-1-19-64(78)65-20-2-10-28-79(65)99)50-72(86)73-51-60(39-45-87(73)103)100-80-29-11-3-21-66(80)67-22-4-12-30-81(67)100)76(49-57)92-58(55-98)18-17-35-91(92)104-88-46-40-61(101-82-31-13-5-23-68(82)69-24-6-14-32-83(69)101)52-74(88)75-53-62(41-47-89(75)104)102-84-33-15-7-25-70(84)71-26-8-16-34-85(71)102/h1-53H
InChIKeyQBOXJPOQXXYWPI-UHFFFAOYSA-N
XLogP24.37
TPSA77.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001339.50
LogP ≤ 524.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile with MolForge

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Related Compounds

4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526165
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
4-[9-[4-cyano-2-[2-[3-(2,4-dicyanophenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 139526285
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-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(2-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138500039
4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 161215511
9-[2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 149260154
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-cyano-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 148740453
6-carbazol-9-yl-9-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 154958499
6-carbazol-9-yl-9-[2-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 154958315
4-[9-[2-[2-[3-(2,4-dicyanophenyl)carbazol-9-yl]-6-(trifluoromethyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138554504
9-[2-[2-(3-carbazol-9-ylphenyl)-4-cyanophenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155081062

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2-[5-[4-cyano-2-(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 149011330) is 2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(-c3c(C#N)cccc3-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The InChIKey is QBOXJPOQXXYWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H53F3N8/c94-93(95,96)77-48-56(54-97)36-42-63(77)57-37-43-90(103-86-44-38-59(99-78-27-9-1-19-64(78)65-20-2-10-28-79(65)99)50-72(86)73-51-60(39-45-87(73)103)100-80-29-11-3-21-66(80)67-22-4-12-30-81(67)100)76(49-57)92-58(55-98)18-17-35-91(92)104-88-46-40-61(101-82-31-13-5-23-68(82)69-24-6-14-32-83(69)101)52-74(88)75-53-62(41-47-89(75)104)102-84-33-15-7-25-70(84)71-26-8-16-34-85(71)102/h1-53H.
What are the key properties of 2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1339.50 g/mol, XLogP of 24.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-3-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 149011330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).