4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile

C63H41F3N4 — CID 149180562

IUPAC4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1ccc(-c2ccc(C(F)(F)F)cc2C#N)cc1-c1ccc(C#N)cc1-n1c2ccccc2c2c3c(ccc21)-c1ccccc1C3(C)C
InChIInChI=1S/C63H41F3N4/c1-61(2)49-17-9-5-13-41(49)44-26-29-54-57(59(44)61)46-15-7-11-19-51(46)69(54)53-28-22-37(40-25-23-39(63(64,65)66)32-38(40)35-68)33-48(53)43-24-21-36(34-67)31-56(43)70-52-20-12-8-16-47(52)58-55(70)30-27-45-42-14-6-10-18-50(42)62(3,4)60(45)58/h5-33H,1-4H3
InChIKeyXAWGJPRWBAMGQS-UHFFFAOYSA-N
MW911.04 g/mol
LogP16.59
Rot. Bonds4

About 4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile

4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile (PubChem CID 149180562) has the molecular formula C63H41F3N4 and a molecular weight of 911.04 g/mol. Its IUPAC name is 4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile.

Molecular Properties

Compound Name4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
PubChem CID149180562
Molecular FormulaC63H41F3N4
Molecular Weight911.04 g/mol
Exact Mass910.33
IUPAC Name4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1ccc(-c2ccc(C(F)(F)F)cc2C#N)cc1-c1ccc(C#N)cc1-n1c2ccccc2c2c3c(ccc21)-c1ccccc1C3(C)C
InChIInChI=1S/C63H41F3N4/c1-61(2)49-17-9-5-13-41(49)44-26-29-54-57(59(44)61)46-15-7-11-19-51(46)69(54)53-28-22-37(40-25-23-39(63(64,65)66)32-38(40)35-68)33-48(53)43-24-21-36(34-67)31-56(43)70-52-20-12-8-16-47(52)58-55(70)30-27-45-42-14-6-10-18-50(42)62(3,4)60(45)58/h5-33H,1-4H3
InChIKeyXAWGJPRWBAMGQS-UHFFFAOYSA-N
XLogP16.59
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.04
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 147357350
3-[4-[5-(2-cyanophenyl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
CID 174169518
4-[4-[4-(2-cyanophenyl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
CID 170664779
2-[3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 153432313
4-[3-(2-carbazol-9-yl-5-cyanophenyl)carbazol-9-yl]-3-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 164743997
3-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
CID 159604843
3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495884
5-[2-[4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 138712666
4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499082
4-[5-[2,6-bis(trifluoromethyl)phenyl]-2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 138499814
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
4-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-3-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138498833

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile?
The IUPAC name of 4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile (CID 149180562) is 4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile.
What is the SMILES notation for 4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile?
The canonical SMILES for 4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile is CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1ccc(-c2ccc(C(F)(F)F)cc2C#N)cc1-c1ccc(C#N)cc1-n1c2ccccc2c2c3c(ccc21)-c1ccccc1C3(C)C.
What is the InChIKey of 4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile?
The InChIKey is XAWGJPRWBAMGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41F3N4/c1-61(2)49-17-9-5-13-41(49)44-26-29-54-57(59(44)61)46-15-7-11-19-51(46)69(54)53-28-22-37(40-25-23-39(63(64,65)66)32-38(40)35-68)33-48(53)43-24-21-36(34-67)31-56(43)70-52-20-12-8-16-47(52)58-55(70)30-27-45-42-14-6-10-18-50(42)62(3,4)60(45)58/h5-33H,1-4H3.
What are the key properties of 4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile?
4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile has a molecular weight of 911.04 g/mol, XLogP of 16.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-cyano-4-(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 149180562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).