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

C58H28F6N4S2 — CID 137368928

IUPAC2,3-di(dibenzothiophen-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-c2ccc3sc4ccccc4c3c2)c(-c2ccc3sc4ccccc4c3c2)c(C#N)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-n1c2ccccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C58H28F6N4S2/c59-57(60,61)33-19-21-37-35-9-1-5-13-45(35)67(47(37)27-33)55-43(29-65)53(31-17-23-51-41(25-31)39-11-3-7-15-49(39)69-51)54(32-18-24-52-42(26-32)40-12-4-8-16-50(40)70-52)44(30-66)56(55)68-46-14-6-2-10-36(46)38-22-20-34(28-48(38)68)58(62,63)64/h1-28H
InChIKeyBADZCQUCWOHQOZ-UHFFFAOYSA-N
MW959.01 g/mol
LogP17.73
Rot. Bonds4

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

2,3-di(dibenzothiophen-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile (PubChem CID 137368928) has the molecular formula C58H28F6N4S2 and a molecular weight of 959.01 g/mol. Its IUPAC name is 2,3-di(dibenzothiophen-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3-di(dibenzothiophen-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
PubChem CID137368928
Molecular FormulaC58H28F6N4S2
Molecular Weight959.01 g/mol
Exact Mass958.17
IUPAC Name2,3-di(dibenzothiophen-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-c2ccc3sc4ccccc4c3c2)c(-c2ccc3sc4ccccc4c3c2)c(C#N)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-n1c2ccccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C58H28F6N4S2/c59-57(60,61)33-19-21-37-35-9-1-5-13-45(35)67(47(37)27-33)55-43(29-65)53(31-17-23-51-41(25-31)39-11-3-7-15-49(39)69-51)54(32-18-24-52-42(26-32)40-12-4-8-16-50(40)70-52)44(30-66)56(55)68-46-14-6-2-10-36(46)38-22-20-34(28-48(38)68)58(62,63)64/h1-28H
InChIKeyBADZCQUCWOHQOZ-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 2,3-di(dibenzothiophen-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2,3-di(dibenzothiophen-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile (CID 137368928) is 2,3-di(dibenzothiophen-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,3-di(dibenzothiophen-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,3-di(dibenzothiophen-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile is N#Cc1c(-c2ccc3sc4ccccc4c3c2)c(-c2ccc3sc4ccccc4c3c2)c(C#N)c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-n1c2ccccc2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2,3-di(dibenzothiophen-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
The InChIKey is BADZCQUCWOHQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H28F6N4S2/c59-57(60,61)33-19-21-37-35-9-1-5-13-45(35)67(47(37)27-33)55-43(29-65)53(31-17-23-51-41(25-31)39-11-3-7-15-49(39)69-51)54(32-18-24-52-42(26-32)40-12-4-8-16-50(40)70-52)44(30-66)56(55)68-46-14-6-2-10-36(46)38-22-20-34(28-48(38)68)58(62,63)64/h1-28H.
What are the key properties of 2,3-di(dibenzothiophen-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile?
2,3-di(dibenzothiophen-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-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 2,3-di(dibenzothiophen-2-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 137368928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).