9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile

C42H18F3N7 — CID 146238098

IUPAC9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1cccc(-c2c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)cc(C(F)(F)F)cc2-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C42H18F3N7/c43-42(44,45)30-17-39(51-35-8-4-25(20-47)13-31(35)32-14-26(21-48)5-9-36(32)51)41(29-3-1-2-24(12-29)19-46)40(18-30)52-37-10-6-27(22-49)15-33(37)34-16-28(23-50)7-11-38(34)52/h1-18H
InChIKeyJSEGEUKUKFCTIW-UHFFFAOYSA-N
MW677.65 g/mol
LogP9.93
Rot. Bonds3

About 9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile

9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 146238098) has the molecular formula C42H18F3N7 and a molecular weight of 677.65 g/mol. Its IUPAC name is 9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile
PubChem CID146238098
Molecular FormulaC42H18F3N7
Molecular Weight677.65 g/mol
Exact Mass677.16
IUPAC Name9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1cccc(-c2c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)cc(C(F)(F)F)cc2-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C42H18F3N7/c43-42(44,45)30-17-39(51-35-8-4-25(20-47)13-31(35)32-14-26(21-48)5-9-36(32)51)41(29-3-1-2-24(12-29)19-46)40(18-30)52-37-10-6-27(22-49)15-33(37)34-16-28(23-50)7-11-38(34)52/h1-18H
InChIKeyJSEGEUKUKFCTIW-UHFFFAOYSA-N
XLogP9.93
TPSA128.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.65
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2,6-bis(2,7-dimethylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238069
3-[9-[2-(3-cyanophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 142465716
3-[2,6-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238220
3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238208
3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238200
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146237861
3,5-bis[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 142465868
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300624
5-[2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
CID 139538864
9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155218027
3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499490

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile (CID 146238098) is 9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile is N#Cc1cccc(-c2c(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)cc(C(F)(F)F)cc2-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1.
What is the InChIKey of 9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile?
The InChIKey is JSEGEUKUKFCTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18F3N7/c43-42(44,45)30-17-39(51-35-8-4-25(20-47)13-31(35)32-14-26(21-48)5-9-36(32)51)41(29-3-1-2-24(12-29)19-46)40(18-30)52-37-10-6-27(22-49)15-33(37)34-16-28(23-50)7-11-38(34)52/h1-18H.
What are the key properties of 9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile?
9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 677.65 g/mol, XLogP of 9.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3-cyanophenyl)-3-(3,6-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 146238098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).