9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile

C41H19F3N6 — CID 155218027

IUPAC9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
SMILESN#Cc1cc(-c2c(-n3c4ccccc4c4ccc(C#N)cc43)cc(C#N)cc2-n2c3ccccc3c3ccc(C#N)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C41H19F3N6/c42-41(43,44)29-14-26(22-47)13-28(19-29)40-38(49-34-7-3-1-5-30(34)32-11-9-24(20-45)15-36(32)49)17-27(23-48)18-39(40)50-35-8-4-2-6-31(35)33-12-10-25(21-46)16-37(33)50/h1-19H
InChIKeyLDEMILBYKSTALH-UHFFFAOYSA-N
MW652.64 g/mol
LogP10.05
Rot. Bonds3

About 9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile

9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile (PubChem CID 155218027) has the molecular formula C41H19F3N6 and a molecular weight of 652.64 g/mol. Its IUPAC name is 9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
PubChem CID155218027
Molecular FormulaC41H19F3N6
Molecular Weight652.64 g/mol
Exact Mass652.16
IUPAC Name9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
SMILESN#Cc1cc(-c2c(-n3c4ccccc4c4ccc(C#N)cc43)cc(C#N)cc2-n2c3ccccc3c3ccc(C#N)cc32)cc(C(F)(F)F)c1
InChIInChI=1S/C41H19F3N6/c42-41(43,44)29-14-26(22-47)13-28(19-29)40-38(49-34-7-3-1-5-30(34)32-11-9-24(20-45)15-36(32)49)17-27(23-48)18-39(40)50-35-8-4-2-6-31(35)33-12-10-25(21-46)16-37(33)50/h1-19H
InChIKeyLDEMILBYKSTALH-UHFFFAOYSA-N
XLogP10.05
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 155217992
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300624
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 142508608
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134287579
3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 142465716
3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 137386936
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 134300604
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 155427641
3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729643

Frequently Asked Questions

What is the IUPAC name of 9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile?
The IUPAC name of 9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile (CID 155218027) is 9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile.
What is the SMILES notation for 9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile?
The canonical SMILES for 9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile is N#Cc1cc(-c2c(-n3c4ccccc4c4ccc(C#N)cc43)cc(C#N)cc2-n2c3ccccc3c3ccc(C#N)cc32)cc(C(F)(F)F)c1.
What is the InChIKey of 9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile?
The InChIKey is LDEMILBYKSTALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F3N6/c42-41(43,44)29-14-26(22-47)13-28(19-29)40-38(49-34-7-3-1-5-30(34)32-11-9-24(20-45)15-36(32)49)17-27(23-48)18-39(40)50-35-8-4-2-6-31(35)33-12-10-25(21-46)16-37(33)50/h1-19H.
What are the key properties of 9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile?
9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile has a molecular weight of 652.64 g/mol, XLogP of 10.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile is sourced from PubChem (CID 155218027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).