3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile

C53H27F3N6 — CID 154040624

IUPAC3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cccc(C#N)c5)ccc43)c2-c2cc(C(F)(F)F)ccc2C#N)c1
InChIInChI=1S/C53H27F3N6/c54-53(55,56)40-18-15-39(31-60)43(27-40)52-50(61-46-13-3-1-11-41(46)44-25-37(16-19-48(44)61)35-9-5-7-32(21-35)28-57)23-34(30-59)24-51(52)62-47-14-4-2-12-42(47)45-26-38(17-20-49(45)62)36-10-6-8-33(22-36)29-58/h1-27H
InChIKeyWSWPQTREEOFFIV-UHFFFAOYSA-N
MW804.84 g/mol
LogP13.39
Rot. Bonds5

About 3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile

3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 154040624) has the molecular formula C53H27F3N6 and a molecular weight of 804.84 g/mol. Its IUPAC name is 3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID154040624
Molecular FormulaC53H27F3N6
Molecular Weight804.84 g/mol
Exact Mass804.22
IUPAC Name3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cccc(C#N)c5)ccc43)c2-c2cc(C(F)(F)F)ccc2C#N)c1
InChIInChI=1S/C53H27F3N6/c54-53(55,56)40-18-15-39(31-60)43(27-40)52-50(61-46-13-3-1-11-41(46)44-25-37(16-19-48(44)61)35-9-5-7-32(21-35)28-57)23-34(30-59)24-51(52)62-47-14-4-2-12-42(47)45-26-38(17-20-49(45)62)36-10-6-8-33(22-36)29-58/h1-27H
InChIKeyWSWPQTREEOFFIV-UHFFFAOYSA-N
XLogP13.39
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.84
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 153302899
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 147689508
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134473623
3-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-2-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-[2-cyano-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 163422155
3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238200
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300624
3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 142465716
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525922
3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 137386643
3-[3-(3-phenylcarbazol-9-yl)-4-[4-phenyl-6-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174171018

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 154040624) is 3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cccc(C#N)c5)ccc43)c2-c2cc(C(F)(F)F)ccc2C#N)c1.
What is the InChIKey of 3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is WSWPQTREEOFFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H27F3N6/c54-53(55,56)40-18-15-39(31-60)43(27-40)52-50(61-46-13-3-1-11-41(46)44-25-37(16-19-48(44)61)35-9-5-7-32(21-35)28-57)23-34(30-59)24-51(52)62-47-14-4-2-12-42(47)45-26-38(17-20-49(45)62)36-10-6-8-33(22-36)29-58/h1-27H.
What are the key properties of 3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 804.84 g/mol, XLogP of 13.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 154040624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).