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

C93H53F6N7 — CID 138499213

IUPAC3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)ccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C93H53F6N7/c94-92(95,96)57-46-56(47-58(48-57)93(97,98)99)64-39-34-59(105-87-41-35-60(101-79-25-9-1-17-65(79)66-18-2-10-26-80(66)101)50-75(87)76-51-61(36-42-88(76)105)102-81-27-11-3-19-67(81)68-20-4-12-28-82(68)102)49-73(64)74-45-55(54-100)33-40-89(74)106-90-43-37-62(103-83-29-13-5-21-69(83)70-22-6-14-30-84(70)103)52-77(90)78-53-63(38-44-91(78)106)104-85-31-15-7-23-71(85)72-24-8-16-32-86(72)104/h1-53H
InChIKeyPETRRGZUSUIHCI-UHFFFAOYSA-N
MW1382.48 g/mol
LogP25.51
Rot. Bonds8

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

3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (PubChem CID 138499213) has the molecular formula C93H53F6N7 and a molecular weight of 1382.48 g/mol. Its IUPAC name is 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
PubChem CID138499213
Molecular FormulaC93H53F6N7
Molecular Weight1382.48 g/mol
Exact Mass1381.43
IUPAC Name3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)ccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C93H53F6N7/c94-92(95,96)57-46-56(47-58(48-57)93(97,98)99)64-39-34-59(105-87-41-35-60(101-79-25-9-1-17-65(79)66-18-2-10-26-80(66)101)50-75(87)76-51-61(36-42-88(76)105)102-81-27-11-3-19-67(81)68-20-4-12-28-82(68)102)49-73(64)74-45-55(54-100)33-40-89(74)106-90-43-37-62(103-83-29-13-5-21-69(83)70-22-6-14-30-84(70)103)52-77(90)78-53-63(38-44-91(78)106)104-85-31-15-7-23-71(85)72-24-8-16-32-86(72)104/h1-53H
InChIKeyPETRRGZUSUIHCI-UHFFFAOYSA-N
XLogP25.51
TPSA53.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001382.48
LogP ≤ 525.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 138499801
3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138500010
4-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 167035242
3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499290
3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile
CID 138499668
5-[2-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile
CID 164744006
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-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 158234834
3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499490
9-[3-[2-(2-carbazol-9-yl-5-cyanophenyl)-4-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155080892
4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526165
4-carbazol-9-yl-3-[2-carbazol-9-yl-4-(trifluoromethyl)phenyl]benzonitrile
CID 139526319

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile (CID 138499213) is 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is N#Cc1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)ccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
The InChIKey is PETRRGZUSUIHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H53F6N7/c94-92(95,96)57-46-56(47-58(48-57)93(97,98)99)64-39-34-59(105-87-41-35-60(101-79-25-9-1-17-65(79)66-18-2-10-26-80(66)101)50-75(87)76-51-61(36-42-88(76)105)102-81-27-11-3-19-67(81)68-20-4-12-28-82(68)102)49-73(64)74-45-55(54-100)33-40-89(74)106-90-43-37-62(103-83-29-13-5-21-69(83)70-22-6-14-30-84(70)103)52-77(90)78-53-63(38-44-91(78)106)104-85-31-15-7-23-71(85)72-24-8-16-32-86(72)104/h1-53H.
What are the key properties of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile?
3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1382.48 g/mol, XLogP of 25.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138499213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).