4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile

C69H42F3N5 — CID 161215511

IUPAC4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESCc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2cc(C#N)ccc2-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1
InChIInChI=1S/C69H42F3N5/c1-42-15-14-22-57(69(70,71)72)68(42)44-30-34-65(77-63-28-13-7-21-52(63)56-40-46(32-36-67(56)77)75-60-25-10-4-18-49(60)50-19-5-11-26-61(50)75)54(38-44)53-37-43(41-73)29-33-64(53)76-62-27-12-6-20-51(62)55-39-45(31-35-66(55)76)74-58-23-8-2-16-47(58)48-17-3-9-24-59(48)74/h2-40H,1H3
InChIKeyWJLFIFGYEWBMBF-UHFFFAOYSA-N
MW998.12 g/mol
LogP18.61
Rot. Bonds6

About 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile

4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 161215511) has the molecular formula C69H42F3N5 and a molecular weight of 998.12 g/mol. Its IUPAC name is 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
PubChem CID161215511
Molecular FormulaC69H42F3N5
Molecular Weight998.12 g/mol
Exact Mass997.34
IUPAC Name4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESCc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2cc(C#N)ccc2-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1
InChIInChI=1S/C69H42F3N5/c1-42-15-14-22-57(69(70,71)72)68(42)44-30-34-65(77-63-28-13-7-21-52(63)56-40-46(32-36-67(56)77)75-60-25-10-4-18-49(60)50-19-5-11-26-61(50)75)54(38-44)53-37-43(41-73)29-33-64(53)76-62-27-12-6-20-51(62)55-39-45(31-35-66(55)76)74-58-23-8-2-16-47(58)48-17-3-9-24-59(48)74/h2-40H,1H3
InChIKeyWJLFIFGYEWBMBF-UHFFFAOYSA-N
XLogP18.61
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.12
LogP ≤ 518.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139526165
4-[3-(3,5-dimethylphenyl)carbazol-9-yl]-3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159565903
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile;9-[2-[4-cyano-2-(3-cyano-6-isocyanocarbazol-9-yl)phenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile;9-[5-cyano-2-[2-(3-isocyanocarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 162068122
3-[2-[2-methyl-6-(trifluoromethyl)phenyl]-5-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 159108679
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499848
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 138500021
3-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138498988
3-[3-(2-methylphenyl)carbazol-9-yl]-4-[2-[3-(2-methylphenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 161437884
3-[2-[2,6-bis(trifluoromethyl)phenyl]-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499448
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 138499425

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 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) is 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile is Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2cc(C#N)ccc2-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1.
What is the InChIKey of 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The InChIKey is WJLFIFGYEWBMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H42F3N5/c1-42-15-14-22-57(69(70,71)72)68(42)44-30-34-65(77-63-28-13-7-21-52(63)56-40-46(32-36-67(56)77)75-60-25-10-4-18-49(60)50-19-5-11-26-61(50)75)54(38-44)53-37-43(41-73)29-33-64(53)76-62-27-12-6-20-51(62)55-39-45(31-35-66(55)76)74-58-23-8-2-16-47(58)48-17-3-9-24-59(48)74/h2-40H,1H3.
What are the key properties of 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile?
4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile has a molecular weight of 998.12 g/mol, XLogP of 18.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 161215511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).