4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile

C54H32F6N4 — CID 162083816

IUPAC4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESCc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cc(C)cc(C(F)(F)F)c5)ccc43)c2-c2cccc(C#N)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C54H32F6N4/c1-31-18-38(25-40(20-31)53(55,56)57)35-14-16-48-44(27-35)42-10-3-5-12-46(42)63(48)50-23-34(30-62)24-51(52(50)37-9-7-8-33(22-37)29-61)64-47-13-6-4-11-43(47)45-28-36(15-17-49(45)64)39-19-32(2)21-41(26-39)54(58,59)60/h3-28H,1-2H3
InChIKeySSICWWCVXYOWDB-UHFFFAOYSA-N
MW850.87 g/mol
LogP15.28
Rot. Bonds5

About 4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile

4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (PubChem CID 162083816) has the molecular formula C54H32F6N4 and a molecular weight of 850.87 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
PubChem CID162083816
Molecular FormulaC54H32F6N4
Molecular Weight850.87 g/mol
Exact Mass850.25
IUPAC Name4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
SMILESCc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cc(C)cc(C(F)(F)F)c5)ccc43)c2-c2cccc(C#N)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C54H32F6N4/c1-31-18-38(25-40(20-31)53(55,56)57)35-14-16-48-44(27-35)42-10-3-5-12-46(42)63(48)50-23-34(30-62)24-51(52(50)37-9-7-8-33(22-37)29-61)64-47-13-6-4-11-43(47)45-28-36(15-17-49(45)64)39-19-32(2)21-41(26-39)54(58,59)60/h3-28H,1-2H3
InChIKeySSICWWCVXYOWDB-UHFFFAOYSA-N
XLogP15.28
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.87
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 161042465
3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134296253
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300624
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
3,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 146237910
4,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 139562714
3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 142465716
3,5-bis[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295696
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295670
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
3-[3-[[3-[9-[5-cyano-3-[2-(3,5-dimethylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-methylphenyl]methyl]-6-(3,5-dimethylphenyl)carbazol-9-yl]-5-[3-(3,5-dimethylphenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571719

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The IUPAC name of 4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile (CID 162083816) is 4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is Cc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cc(C)cc(C(F)(F)F)c5)ccc43)c2-c2cccc(C#N)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
The InChIKey is SSICWWCVXYOWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32F6N4/c1-31-18-38(25-40(20-31)53(55,56)57)35-14-16-48-44(27-35)42-10-3-5-12-46(42)63(48)50-23-34(30-62)24-51(52(50)37-9-7-8-33(22-37)29-61)64-47-13-6-4-11-43(47)45-28-36(15-17-49(45)64)39-19-32(2)21-41(26-39)54(58,59)60/h3-28H,1-2H3.
What are the key properties of 4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile?
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile has a molecular weight of 850.87 g/mol, XLogP of 15.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 162083816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).