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

C61H41F6N3 — CID 138499454

IUPAC3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1
InChIInChI=1S/C61H41F6N3/c1-35-23-36(2)26-43(25-35)40-15-21-57-51(30-40)47-9-5-7-11-54(47)69(57)56-20-13-39(34-68)29-50(56)49-18-14-42(46-19-17-45(60(62,63)64)33-53(46)61(65,66)67)32-59(49)70-55-12-8-6-10-48(55)52-31-41(16-22-58(52)70)44-27-37(3)24-38(4)28-44/h5-33H,1-4H3
InChIKeyINWDTYVAJHXCLQ-UHFFFAOYSA-N
MW930.01 g/mol
LogP17.69
Rot. Bonds6

About 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

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 (PubChem CID 138499454) has the molecular formula C61H41F6N3 and a molecular weight of 930.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
PubChem CID138499454
Molecular FormulaC61H41F6N3
Molecular Weight930.01 g/mol
Exact Mass929.32
IUPAC Name3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(3,5-dimethylphenyl)carbazol-9-yl]phenyl]-4-[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1
InChIInChI=1S/C61H41F6N3/c1-35-23-36(2)26-43(25-35)40-15-21-57-51(30-40)47-9-5-7-11-54(47)69(57)56-20-13-39(34-68)29-50(56)49-18-14-42(46-19-17-45(60(62,63)64)33-53(46)61(65,66)67)32-59(49)70-55-12-8-6-10-48(55)52-31-41(16-22-58(52)70)44-27-37(3)24-38(4)28-44/h5-33H,1-4H3
InChIKeyINWDTYVAJHXCLQ-UHFFFAOYSA-N
XLogP17.69
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.01
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 138499904
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
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
4-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499958
4-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499206
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
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-[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
4-[4-[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 138499505
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139526121
4-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499401
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1.
What is the InChIKey of 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?
The InChIKey is INWDTYVAJHXCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41F6N3/c1-35-23-36(2)26-43(25-35)40-15-21-57-51(30-40)47-9-5-7-11-54(47)69(57)56-20-13-39(34-68)29-50(56)49-18-14-42(46-19-17-45(60(62,63)64)33-53(46)61(65,66)67)32-59(49)70-55-12-8-6-10-48(55)52-31-41(16-22-58(52)70)44-27-37(3)24-38(4)28-44/h5-33H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 930.01 g/mol, XLogP of 17.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138499454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).