3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile

C58H28F6N4S2 — CID 137368964

IUPAC3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-c2cccc3c2sc2ccccc23)c1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C58H28F6N4S2/c59-57(60,61)31-23-25-35-33-11-1-5-19-45(33)67(47(35)27-31)53-44(30-66)43(29-65)51(41-17-9-15-39-37-13-3-7-21-49(37)69-55(39)41)52(42-18-10-16-40-38-14-4-8-22-50(38)70-56(40)42)54(53)68-46-20-6-2-12-34(46)36-26-24-32(28-48(36)68)58(62,63)64/h1-28H
InChIKeyAFPSTGRIKBLGAR-UHFFFAOYSA-N
MW959.01 g/mol
LogP17.73
Rot. Bonds4

About 3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile

3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile (PubChem CID 137368964) has the molecular formula C58H28F6N4S2 and a molecular weight of 959.01 g/mol. Its IUPAC name is 3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
PubChem CID137368964
Molecular FormulaC58H28F6N4S2
Molecular Weight959.01 g/mol
Exact Mass958.17
IUPAC Name3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-c2cccc3c2sc2ccccc23)c1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C58H28F6N4S2/c59-57(60,61)31-23-25-35-33-11-1-5-19-45(33)67(47(35)27-31)53-44(30-66)43(29-65)51(41-17-9-15-39-37-13-3-7-21-49(37)69-55(39)41)52(42-18-10-16-40-38-14-4-8-22-50(38)70-56(40)42)54(53)68-46-20-6-2-12-34(46)36-26-24-32(28-48(36)68)58(62,63)64/h1-28H
InChIKeyAFPSTGRIKBLGAR-UHFFFAOYSA-N
XLogP17.73
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.01
LogP ≤ 517.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile (CID 137368964) is 3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c(-c2cccc3c2sc2ccccc23)c1-c1cccc2c1sc1ccccc12.
What is the InChIKey of 3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile?
The InChIKey is AFPSTGRIKBLGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H28F6N4S2/c59-57(60,61)31-23-25-35-33-11-1-5-19-45(33)67(47(35)27-31)53-44(30-66)43(29-65)51(41-17-9-15-39-37-13-3-7-21-49(37)69-55(39)41)52(42-18-10-16-40-38-14-4-8-22-50(38)70-56(40)42)54(53)68-46-20-6-2-12-34(46)36-26-24-32(28-48(36)68)58(62,63)64/h1-28H.
What are the key properties of 3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile?
3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile has a molecular weight of 959.01 g/mol, XLogP of 17.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(dibenzothiophen-4-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 137368964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).