3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile

C50H30F3N3 — CID 139525922

IUPAC3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1-c1cc(C(F)(F)F)ccc1-n1c2ccccc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C50H30F3N3/c51-50(52,53)37-24-27-47(55-43-19-9-7-17-38(43)40-28-34(22-25-45(40)55)32-12-3-1-4-13-32)42(30-37)49-36(31-54)16-11-21-48(49)56-44-20-10-8-18-39(44)41-29-35(23-26-46(41)56)33-14-5-2-6-15-33/h1-30H
InChIKeyXDLBVQRAHIGGEW-UHFFFAOYSA-N
MW729.81 g/mol
LogP13.77
Rot. Bonds5

About 3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile

3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139525922) has the molecular formula C50H30F3N3 and a molecular weight of 729.81 g/mol. Its IUPAC name is 3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID139525922
Molecular FormulaC50H30F3N3
Molecular Weight729.81 g/mol
Exact Mass729.24
IUPAC Name3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1-c1cc(C(F)(F)F)ccc1-n1c2ccccc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C50H30F3N3/c51-50(52,53)37-24-27-47(55-43-19-9-7-17-38(43)40-28-34(22-25-45(40)55)32-12-3-1-4-13-32)42(30-37)49-36(31-54)16-11-21-48(49)56-44-20-10-8-18-39(44)41-29-35(23-26-46(41)56)33-14-5-2-6-15-33/h1-30H
InChIKeyXDLBVQRAHIGGEW-UHFFFAOYSA-N
XLogP13.77
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.81
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 138499680
3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139526155
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-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499654
3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile;3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-2-[2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile;3-[9-[2-[2-isocyano-6-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzonitrile
CID 157340547
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-cyano-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 148740453
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 153302899
2-[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 174170989
3,5-bis[3-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 154040624
2-[2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 175219290
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134473578
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-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile (CID 139525922) is 3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1-c1cc(C(F)(F)F)ccc1-n1c2ccccc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is XDLBVQRAHIGGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30F3N3/c51-50(52,53)37-24-27-47(55-43-19-9-7-17-38(43)40-28-34(22-25-45(40)55)32-12-3-1-4-13-32)42(30-37)49-36(31-54)16-11-21-48(49)56-44-20-10-8-18-39(44)41-29-35(23-26-46(41)56)33-14-5-2-6-15-33/h1-30H.
What are the key properties of 3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile?
3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 729.81 g/mol, XLogP of 13.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139525922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).