2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile

C53H27F3N6 — CID 155427397

IUPAC2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccccc4n(-c4ccc(-c5cc(C#N)cc(C(F)(F)F)c5)c(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7)cc65)c4C#N)c3c2)cc1
InChIInChI=1S/C53H27F3N6/c54-53(55,56)40-24-34(30-59)23-39(25-40)41-21-22-49(61-47-7-3-1-5-42(47)44-19-17-37(26-50(44)61)35-13-9-32(28-57)10-14-35)46(31-60)52(41)62-48-8-4-2-6-43(48)45-20-18-38(27-51(45)62)36-15-11-33(29-58)12-16-36/h1-27H
InChIKeyGQDWLUPCLUHWFG-UHFFFAOYSA-N
MW804.83 g/mol
LogP13.39
Rot. Bonds5

About 2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile

2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155427397) has the molecular formula C53H27F3N6 and a molecular weight of 804.83 g/mol. Its IUPAC name is 2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID155427397
Molecular FormulaC53H27F3N6
Molecular Weight804.83 g/mol
Exact Mass804.22
IUPAC Name2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4ccccc4n(-c4ccc(-c5cc(C#N)cc(C(F)(F)F)c5)c(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7)cc65)c4C#N)c3c2)cc1
InChIInChI=1S/C53H27F3N6/c54-53(55,56)40-24-34(30-59)23-39(25-40)41-21-22-49(61-47-7-3-1-5-42(47)44-19-17-37(26-50(44)61)35-13-9-32(28-57)10-14-35)46(31-60)52(41)62-48-8-4-2-6-43(48)45-20-18-38(27-51(45)62)36-15-11-33(29-58)12-16-36/h1-27H
InChIKeyGQDWLUPCLUHWFG-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 ≤ 500804.83
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427685
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
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 146520055
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis(5-methylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 142508625
5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 149305061
3-(3-cyanophenyl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 146238082
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
9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155218027
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
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 155427397) is 2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc3c4ccccc4n(-c4ccc(-c5cc(C#N)cc(C(F)(F)F)c5)c(-n5c6ccccc6c6ccc(-c7ccc(C#N)cc7)cc65)c4C#N)c3c2)cc1.
What is the InChIKey of 2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is GQDWLUPCLUHWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H27F3N6/c54-53(55,56)40-24-34(30-59)23-39(25-40)41-21-22-49(61-47-7-3-1-5-42(47)44-19-17-37(26-50(44)61)35-13-9-32(28-57)10-14-35)46(31-60)52(41)62-48-8-4-2-6-43(48)45-20-18-38(27-51(45)62)36-15-11-33(29-58)12-16-36/h1-27H.
What are the key properties of 2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 804.83 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 2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155427397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).