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

C63H48F3N3 — CID 160615064

IUPAC3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-c3ccc(C(F)(F)F)cc3C)ccc2-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(C)c1
InChIInChI=1S/C63H48F3N3/c1-36-26-39(4)61(40(5)27-36)45-18-24-58-52(33-45)49-12-8-10-14-55(49)68(58)57-22-16-43(35-67)31-51(57)54-32-44(48-21-20-47(30-38(48)3)63(64,65)66)17-23-60(54)69-56-15-11-9-13-50(56)53-34-46(19-25-59(53)69)62-41(6)28-37(2)29-42(62)7/h8-34H,1-7H3
InChIKeyHTLYKJSSSNISRP-UHFFFAOYSA-N
MW904.09 g/mol
LogP17.60
Rot. Bonds6

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

3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 160615064) has the molecular formula C63H48F3N3 and a molecular weight of 904.09 g/mol. Its IUPAC name is 3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
PubChem CID160615064
Molecular FormulaC63H48F3N3
Molecular Weight904.09 g/mol
Exact Mass903.38
IUPAC Name3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-c3ccc(C(F)(F)F)cc3C)ccc2-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(C)c1
InChIInChI=1S/C63H48F3N3/c1-36-26-39(4)61(40(5)27-36)45-18-24-58-52(33-45)49-12-8-10-14-55(49)68(58)57-22-16-43(35-67)31-51(57)54-32-44(48-21-20-47(30-38(48)3)63(64,65)66)17-23-60(54)69-56-15-11-9-13-50(56)53-34-46(19-25-59(53)69)62-41(6)28-37(2)29-42(62)7/h8-34H,1-7H3
InChIKeyHTLYKJSSSNISRP-UHFFFAOYSA-N
XLogP17.60
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.09
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 139526344
4-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-5-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 158124936
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
3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159717297
21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile
CID 138499305
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-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499518
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 138499454
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295670
4-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-3-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499304
3-[2-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-(trifluoromethyl)phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 139525952

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile (CID 160615064) is 3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile is Cc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-c3ccc(C(F)(F)F)cc3C)ccc2-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(C)c1.
What is the InChIKey of 3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is HTLYKJSSSNISRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H48F3N3/c1-36-26-39(4)61(40(5)27-36)45-18-24-58-52(33-45)49-12-8-10-14-55(49)68(58)57-22-16-43(35-67)31-51(57)54-32-44(48-21-20-47(30-38(48)3)63(64,65)66)17-23-60(54)69-56-15-11-9-13-50(56)53-34-46(19-25-59(53)69)62-41(6)28-37(2)29-42(62)7/h8-34H,1-7H3.
What are the key properties of 3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile?
3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 904.09 g/mol, XLogP of 17.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-methyl-4-(trifluoromethyl)phenyl]-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 160615064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).