4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

C63H38F3N5 — CID 162166925

IUPAC4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESCc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c(C#N)c(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c1
InChIInChI=1S/C63H38F3N5/c1-38-17-16-26-49(63(64,65)66)58(38)39-35-56(70-50-27-12-8-22-42(50)44-31-33-54-59(61(44)70)46-24-10-14-29-52(46)68(54)40-18-4-2-5-19-40)48(37-67)57(36-39)71-51-28-13-9-23-43(51)45-32-34-55-60(62(45)71)47-25-11-15-30-53(47)69(55)41-20-6-3-7-21-41/h2-36H,1H3
InChIKeyIUXUFMIPHWKKLB-UHFFFAOYSA-N
MW922.03 g/mol
LogP16.94
Rot. Bonds5

About 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (PubChem CID 162166925) has the molecular formula C63H38F3N5 and a molecular weight of 922.03 g/mol. Its IUPAC name is 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
PubChem CID162166925
Molecular FormulaC63H38F3N5
Molecular Weight922.03 g/mol
Exact Mass921.31
IUPAC Name4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESCc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c(C#N)c(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c1
InChIInChI=1S/C63H38F3N5/c1-38-17-16-26-49(63(64,65)66)58(38)39-35-56(70-50-27-12-8-22-42(50)44-31-33-54-59(61(44)70)46-24-10-14-29-52(46)68(54)40-18-4-2-5-19-40)48(37-67)57(36-39)71-51-28-13-9-23-43(51)45-32-34-55-60(62(45)71)47-25-11-15-30-53(47)69(55)41-20-6-3-7-21-41/h2-36H,1H3
InChIKeyIUXUFMIPHWKKLB-UHFFFAOYSA-N
XLogP16.94
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.03
LogP ≤ 516.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386767
2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 161471761
4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 162110068
2,6-diphenyl-3,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 137368903
2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile
CID 170051066
2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 158182761
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
4-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170050483
4-(3-cyano-5-phenylphenyl)-2-(5-phenylindolo[3,2-b]carbazol-11-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170050981
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137382226
5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 146562377
4-(2-cyanophenyl)-2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170051061

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The IUPAC name of 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (CID 162166925) is 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The canonical SMILES for 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c(C#N)c(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)c1.
What is the InChIKey of 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The InChIKey is IUXUFMIPHWKKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38F3N5/c1-38-17-16-26-49(63(64,65)66)58(38)39-35-56(70-50-27-12-8-22-42(50)44-31-33-54-59(61(44)70)46-24-10-14-29-52(46)68(54)40-18-4-2-5-19-40)48(37-67)57(36-39)71-51-28-13-9-23-43(51)45-32-34-55-60(62(45)71)47-25-11-15-30-53(47)69(55)41-20-6-3-7-21-41/h2-36H,1H3.
What are the key properties of 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile has a molecular weight of 922.03 g/mol, XLogP of 16.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-(trifluoromethyl)phenyl]-2,6-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 162166925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).