9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile

C41H19F6N5 — CID 137393096

IUPAC9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile
SMILESN#Cc1ccc2c3ccccc3n(-c3ccc(-c4c(C(F)(F)F)cccc4C(F)(F)F)c(-n4c5ccccc5c5ccc(C#N)cc54)c3C#N)c2c1
InChIInChI=1S/C41H19F6N5/c42-40(43,44)31-8-5-9-32(41(45,46)47)38(31)29-16-17-35(51-33-10-3-1-6-25(33)27-14-12-23(20-48)18-36(27)51)30(22-50)39(29)52-34-11-4-2-7-26(34)28-15-13-24(21-49)19-37(28)52/h1-19H
InChIKeyNVHZSUVCYFYYSA-UHFFFAOYSA-N
MW695.63 g/mol
LogP11.20
Rot. Bonds3

About 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile

9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile (PubChem CID 137393096) has the molecular formula C41H19F6N5 and a molecular weight of 695.63 g/mol. Its IUPAC name is 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile
PubChem CID137393096
Molecular FormulaC41H19F6N5
Molecular Weight695.63 g/mol
Exact Mass695.15
IUPAC Name9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile
SMILESN#Cc1ccc2c3ccccc3n(-c3ccc(-c4c(C(F)(F)F)cccc4C(F)(F)F)c(-n4c5ccccc5c5ccc(C#N)cc54)c3C#N)c2c1
InChIInChI=1S/C41H19F6N5/c42-40(43,44)31-8-5-9-32(41(45,46)47)38(31)29-16-17-35(51-33-10-3-1-6-25(33)27-14-12-23(20-48)18-36(27)51)30(22-50)39(29)52-34-11-4-2-7-26(34)28-15-13-24(21-49)19-37(28)52/h1-19H
InChIKeyNVHZSUVCYFYYSA-UHFFFAOYSA-N
XLogP11.20
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.63
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 146520055
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 137392931
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 142508809
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 146520993
3-[2,6-bis(trifluoromethyl)phenyl]-2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 146519991
2,6-bis(2-carbazol-9-ylcarbazol-9-yl)-3-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386541
3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 137381588
2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381579
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 138499425
9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile
CID 142465811
4-[9-[2-cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 137381753
3-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 142508548

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile?
The IUPAC name of 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile (CID 137393096) is 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile.
What is the SMILES notation for 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile?
The canonical SMILES for 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile is N#Cc1ccc2c3ccccc3n(-c3ccc(-c4c(C(F)(F)F)cccc4C(F)(F)F)c(-n4c5ccccc5c5ccc(C#N)cc54)c3C#N)c2c1.
What is the InChIKey of 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile?
The InChIKey is NVHZSUVCYFYYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F6N5/c42-40(43,44)31-8-5-9-32(41(45,46)47)38(31)29-16-17-35(51-33-10-3-1-6-25(33)27-14-12-23(20-48)18-36(27)51)30(22-50)39(29)52-34-11-4-2-7-26(34)28-15-13-24(21-49)19-37(28)52/h1-19H.
What are the key properties of 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile?
9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile has a molecular weight of 695.63 g/mol, XLogP of 11.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2,6-bis(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanocarbazol-9-yl)phenyl]carbazole-2-carbonitrile is sourced from PubChem (CID 137393096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).