2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile

C69H37F3N6S — CID 166567127

About 2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile

2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile (PubChem CID 166567127) has the molecular formula C69H37F3N6S and a molecular weight of 1039.16 g/mol. Its IUPAC name is 2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
• PubChem CID: 166567127
• Molecular Formula: C69H37F3N6S
• Molecular Weight: 1039.16 g/mol
• Exact Mass: 1038.28
• IUPAC Name: 2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3cccc(-c4ccccc4C(F)(F)F)c3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C69H37F3N6S/c70-69(71,72)53-27-9-1-18-40(53)48-26-17-34-60-62(48)50-37-36-49-47-25-8-16-35-61(47)79-68(49)67(50)78(60)66-52(39-74)64(76-56-30-12-4-21-43(56)44-22-5-13-31-57(44)76)63(75-54-28-10-2-19-41(54)42-20-3-11-29-55(42)75)51(38-73)65(66)77-58-32-14-6-23-45(58)46-24-7-15-33-59(46)77/h1-37H
• InChIKey: PTACMOHWAADEAG-UHFFFAOYSA-N
• XLogP: 18.87
• TPSA: 67.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.16
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile?

The IUPAC name of 2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile (CID 166567127) is 2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile.

What is the SMILES notation for 2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile?

The canonical SMILES for 2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3cccc(-c4ccccc4C(F)(F)F)c3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile?

The InChIKey is PTACMOHWAADEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H37F3N6S/c70-69(71,72)53-27-9-1-18-40(53)48-26-17-34-60-62(48)50-37-36-49-47-25-8-16-35-61(47)79-68(49)67(50)78(60)66-52(39-74)64(76-56-30-12-4-21-43(56)44-22-5-13-31-57(44)76)63(75-54-28-10-2-19-41(54)42-20-3-11-29-55(42)75)51(38-73)65(66)77-58-32-14-6-23-45(58)46-24-7-15-33-59(46)77/h1-37H.

What are the key properties of 2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile?

2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile has a molecular weight of 1039.16 g/mol, XLogP of 18.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-tri(carbazol-9-yl)-6-[4-[2-(trifluoromethyl)phenyl]-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 166567127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).