3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile

C66H45FN4 — CID 153302746

IUPAC3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile
SMILESCc1ccccc1-c1ccc2c3ccc(-c4ccccc4C)cc3n(-c3cc(C#N)cc(-n4c5cc(-c6ccccc6C)ccc5c5ccc(-c6ccccc6C)cc54)c3-c3ccc(C#N)cc3F)c2c1
InChIInChI=1S/C66H45FN4/c1-40-13-5-9-17-50(40)46-22-27-54-55-28-23-47(51-18-10-6-14-41(51)2)35-61(55)70(60(54)34-46)64-32-45(39-69)33-65(66(64)58-26-21-44(38-68)31-59(58)67)71-62-36-48(52-19-11-7-15-42(52)3)24-29-56(62)57-30-25-49(37-63(57)71)53-20-12-8-16-43(53)4/h5-37H,1-4H3
InChIKeyKFOIRTQLXIYONO-UHFFFAOYSA-N
MW913.11 g/mol
LogP17.33
Rot. Bonds7

About 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile

3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile (PubChem CID 153302746) has the molecular formula C66H45FN4 and a molecular weight of 913.11 g/mol. Its IUPAC name is 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile.

Molecular Properties

Compound Name3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile
PubChem CID153302746
Molecular FormulaC66H45FN4
Molecular Weight913.11 g/mol
Exact Mass912.36
IUPAC Name3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile
SMILESCc1ccccc1-c1ccc2c3ccc(-c4ccccc4C)cc3n(-c3cc(C#N)cc(-n4c5cc(-c6ccccc6C)ccc5c5ccc(-c6ccccc6C)cc54)c3-c3ccc(C#N)cc3F)c2c1
InChIInChI=1S/C66H45FN4/c1-40-13-5-9-17-50(40)46-22-27-54-55-28-23-47(51-18-10-6-14-41(51)2)35-61(55)70(60(54)34-46)64-32-45(39-69)33-65(66(64)58-26-21-44(38-68)31-59(58)67)71-62-36-48(52-19-11-7-15-42(52)3)24-29-56(62)57-30-25-49(37-63(57)71)53-20-12-8-16-43(53)4/h5-37H,1-4H3
InChIKeyKFOIRTQLXIYONO-UHFFFAOYSA-N
XLogP17.33
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.11
LogP ≤ 517.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386806
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 162609084
3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302790
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 146519834
4-(4-cyano-2-fluorophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302885
4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 147981502
2,6-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377762
3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 138567372
5-[2,6-bis[2,7-bis(2-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 139538817
3,5-bis[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4-cyano-2-methylphenyl)benzonitrile
CID 161387011
4-[9-[5-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134321342
4-[9-[5-cyano-2-(4-cyano-2-fluorophenyl)-3-[3-(2,4-diisocyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 153302951

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile?
The IUPAC name of 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile (CID 153302746) is 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile.
What is the SMILES notation for 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile?
The canonical SMILES for 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile is Cc1ccccc1-c1ccc2c3ccc(-c4ccccc4C)cc3n(-c3cc(C#N)cc(-n4c5cc(-c6ccccc6C)ccc5c5ccc(-c6ccccc6C)cc54)c3-c3ccc(C#N)cc3F)c2c1.
What is the InChIKey of 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile?
The InChIKey is KFOIRTQLXIYONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45FN4/c1-40-13-5-9-17-50(40)46-22-27-54-55-28-23-47(51-18-10-6-14-41(51)2)35-61(55)70(60(54)34-46)64-32-45(39-69)33-65(66(64)58-26-21-44(38-68)31-59(58)67)71-62-36-48(52-19-11-7-15-42(52)3)24-29-56(62)57-30-25-49(37-63(57)71)53-20-12-8-16-43(53)4/h5-37H,1-4H3.
What are the key properties of 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile?
3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile has a molecular weight of 913.11 g/mol, XLogP of 17.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-(4-cyano-2-fluorophenyl)benzonitrile is sourced from PubChem (CID 153302746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).