2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile

C55H25F15N4 — CID 155427685

IUPAC2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc43)c(C#N)c2-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C55H25F15N4/c56-51(57,58)34-16-28(26-71)15-33(21-34)39-13-14-47(73-45-7-3-1-5-40(45)42-11-9-29(22-48(42)73)31-17-35(52(59,60)61)24-36(18-31)53(62,63)64)44(27-72)50(39)74-46-8-4-2-6-41(46)43-12-10-30(23-49(43)74)32-19-37(54(65,66)67)25-38(20-32)55(68,69)70/h1-25H
InChIKeyMAZGZGJRZASBGK-UHFFFAOYSA-N
MW1026.80 g/mol
LogP17.72
Rot. Bonds5

About 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile

2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155427685) has the molecular formula C55H25F15N4 and a molecular weight of 1026.80 g/mol. Its IUPAC name is 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID155427685
Molecular FormulaC55H25F15N4
Molecular Weight1026.80 g/mol
Exact Mass1026.18
IUPAC Name2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc43)c(C#N)c2-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C55H25F15N4/c56-51(57,58)34-16-28(26-71)15-33(21-34)39-13-14-47(73-45-7-3-1-5-40(45)42-11-9-29(22-48(42)73)31-17-35(52(59,60)61)24-36(18-31)53(62,63)64)44(27-72)50(39)74-46-8-4-2-6-41(46)43-12-10-30(23-49(43)74)32-19-37(54(65,66)67)25-38(20-32)55(68,69)70/h1-25H
InChIKeyMAZGZGJRZASBGK-UHFFFAOYSA-N
XLogP17.72
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.80
LogP ≤ 517.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427397
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 142508548
2,6-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427639
5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 149305061
2,6-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-(3-cyanophenyl)benzonitrile
CID 155377775
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134287579
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134300631
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 142508625
5-[9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-3-[2-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473326
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 146520055
5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499701

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 155427685) is 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-c2ccc(-n3c4ccccc4c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc43)c(C#N)c2-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)cc(C(F)(F)F)c1.
What is the InChIKey of 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is MAZGZGJRZASBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H25F15N4/c56-51(57,58)34-16-28(26-71)15-33(21-34)39-13-14-47(73-45-7-3-1-5-40(45)42-11-9-29(22-48(42)73)31-17-35(52(59,60)61)24-36(18-31)53(62,63)64)44(27-72)50(39)74-46-8-4-2-6-41(46)43-12-10-30(23-49(43)74)32-19-37(54(65,66)67)25-38(20-32)55(68,69)70/h1-25H.
What are the key properties of 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1026.80 g/mol, XLogP of 17.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155427685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).