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

C60H26F12N4S2 — CID 137369147

IUPAC2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(dibenzothiophen-1-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-c2cccc3sc4ccccc4c23)c(-c2cccc3sc4ccccc4c23)c(C#N)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C60H26F12N4S2/c61-57(62,63)29-15-19-43-37(23-29)38-24-30(58(64,65)66)16-20-44(38)75(43)55-41(27-73)53(35-9-5-13-49-51(35)33-7-1-3-11-47(33)77-49)54(36-10-6-14-50-52(36)34-8-2-4-12-48(34)78-50)42(28-74)56(55)76-45-21-17-31(59(67,68)69)25-39(45)40-26-32(60(70,71)72)18-22-46(40)76/h1-26H
InChIKeyKCSUPNRVQWOKOU-UHFFFAOYSA-N
MW1095.01 g/mol
LogP19.77
Rot. Bonds4

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

2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(dibenzothiophen-1-yl)benzene-1,4-dicarbonitrile (PubChem CID 137369147) has the molecular formula C60H26F12N4S2 and a molecular weight of 1095.01 g/mol. Its IUPAC name is 2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(dibenzothiophen-1-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(dibenzothiophen-1-yl)benzene-1,4-dicarbonitrile
PubChem CID137369147
Molecular FormulaC60H26F12N4S2
Molecular Weight1095.01 g/mol
Exact Mass1094.14
IUPAC Name2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(dibenzothiophen-1-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1c(-c2cccc3sc4ccccc4c23)c(-c2cccc3sc4ccccc4c23)c(C#N)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C60H26F12N4S2/c61-57(62,63)29-15-19-43-37(23-29)38-24-30(58(64,65)66)16-20-44(38)75(43)55-41(27-73)53(35-9-5-13-49-51(35)33-7-1-3-11-47(33)77-49)54(36-10-6-14-50-52(36)34-8-2-4-12-48(34)78-50)42(28-74)56(55)76-45-21-17-31(59(67,68)69)25-39(45)40-26-32(60(70,71)72)18-22-46(40)76/h1-26H
InChIKeyKCSUPNRVQWOKOU-UHFFFAOYSA-N
XLogP19.77
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.01
LogP ≤ 519.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(dibenzothiophen-1-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(dibenzothiophen-1-yl)benzene-1,4-dicarbonitrile (CID 137369147) is 2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(dibenzothiophen-1-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(dibenzothiophen-1-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(dibenzothiophen-1-yl)benzene-1,4-dicarbonitrile is N#Cc1c(-c2cccc3sc4ccccc4c23)c(-c2cccc3sc4ccccc4c23)c(C#N)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(dibenzothiophen-1-yl)benzene-1,4-dicarbonitrile?
The InChIKey is KCSUPNRVQWOKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H26F12N4S2/c61-57(62,63)29-15-19-43-37(23-29)38-24-30(58(64,65)66)16-20-44(38)75(43)55-41(27-73)53(35-9-5-13-49-51(35)33-7-1-3-11-47(33)77-49)54(36-10-6-14-50-52(36)34-8-2-4-12-48(34)78-50)42(28-74)56(55)76-45-21-17-31(59(67,68)69)25-39(45)40-26-32(60(70,71)72)18-22-46(40)76/h1-26H.
What are the key properties of 2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(dibenzothiophen-1-yl)benzene-1,4-dicarbonitrile?
2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(dibenzothiophen-1-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1095.01 g/mol, XLogP of 19.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(dibenzothiophen-1-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 137369147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).