2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile

C198H109N21O2S — CID 161280984

IUPAC2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
SMILESCc1ccccc1-c1ccc2c3c4oc5ccccc5c4ccc3n(-c3c(C#N)c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c(C#N)c3-n3c4ccccc4c4ccccc43)c2c1.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3cc(-c4ncccn4)ccc3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21.N#Cc1ccc2c3c4sc5ccccc5c4ccc3n(-c3c(C#N)c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c(C#N)c3-n3c4ccccc4c4ccccc43)c2c1
InChIInChI=1S/C69H40N6O.C66H36N8O.C63H33N7S/c1-41-18-2-3-19-43(41)42-34-35-52-62(38-42)75(61-37-36-51-50-26-10-17-33-63(50)76-69(51)64(52)61)68-54(40-71)66(73-57-29-13-6-22-46(57)47-23-7-14-30-58(47)73)65(72-55-27-11-4-20-44(55)45-21-5-12-28-56(45)72)53(39-70)67(68)74-59-31-15-8-24-48(59)49-25-9-16-32-60(49)74;67-37-49-61(71-51-23-8-1-16-40(51)41-17-2-9-24-52(41)71)62(72-53-25-10-3-18-42(53)43-19-4-11-26-54(43)72)50(38-68)64(63(49)73-55-27-12-5-20-44(55)45-21-6-13-28-56(45)73)74-57-33-32-47-46-22-7-14-29-59(46)75-65(47)60(57)48-31-30-39(36-58(48)74)66-69-34-15-35-70-66;64-34-37-29-30-46-56(33-37)70(55-32-31-45-44-21-7-14-28-57(44)71-63(45)58(46)55)62-48(36-66)60(68-51-24-10-3-17-40(51)41-18-4-11-25-52(41)68)59(67-49-22-8-1-15-38(49)39-16-2-9-23-50(39)67)47(35-65)61(62)69-53-26-12-5-19-42(53)43-20-6-13-27-54(43)69/h2-38H,1H3;1-36H;1-33H
InChIKeyVFBUZHFFPBNVCT-UHFFFAOYSA-N
MW2846.26 g/mol
LogP49.93
Rot. Bonds14

About 2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile

2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile (PubChem CID 161280984) has the molecular formula C198H109N21O2S and a molecular weight of 2846.26 g/mol. Its IUPAC name is 2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
PubChem CID161280984
Molecular FormulaC198H109N21O2S
Molecular Weight2846.26 g/mol
Exact Mass2843.88
IUPAC Name2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
SMILESCc1ccccc1-c1ccc2c3c4oc5ccccc5c4ccc3n(-c3c(C#N)c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c(C#N)c3-n3c4ccccc4c4ccccc43)c2c1.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3cc(-c4ncccn4)ccc3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21.N#Cc1ccc2c3c4sc5ccccc5c4ccc3n(-c3c(C#N)c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c(C#N)c3-n3c4ccccc4c4ccccc43)c2c1
InChIInChI=1S/C69H40N6O.C66H36N8O.C63H33N7S/c1-41-18-2-3-19-43(41)42-34-35-52-62(38-42)75(61-37-36-51-50-26-10-17-33-63(50)76-69(51)64(52)61)68-54(40-71)66(73-57-29-13-6-22-46(57)47-23-7-14-30-58(47)73)65(72-55-27-11-4-20-44(55)45-21-5-12-28-56(45)72)53(39-70)67(68)74-59-31-15-8-24-48(59)49-25-9-16-32-60(49)74;67-37-49-61(71-51-23-8-1-16-40(51)41-17-2-9-24-52(41)71)62(72-53-25-10-3-18-42(53)43-19-4-11-26-54(43)72)50(38-68)64(63(49)73-55-27-12-5-20-44(55)45-21-6-13-28-56(45)73)74-57-33-32-47-46-22-7-14-29-59(46)75-65(47)60(57)48-31-30-39(36-58(48)74)66-69-34-15-35-70-66;64-34-37-29-30-46-56(33-37)70(55-32-31-45-44-21-7-14-28-57(44)71-63(45)58(46)55)62-48(36-66)60(68-51-24-10-3-17-40(51)41-18-4-11-25-52(41)68)59(67-49-22-8-1-15-38(49)39-16-2-9-23-50(39)67)47(35-65)61(62)69-53-26-12-5-19-42(53)43-20-6-13-27-54(43)69/h2-38H,1H3;1-36H;1-33H
InChIKeyVFBUZHFFPBNVCT-UHFFFAOYSA-N
XLogP49.93
TPSA277.75 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002846.26
LogP ≤ 549.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile with MolForge

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Related Compounds

8-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-cyanophenyl]dibenzofuran-2-carbonitrile
CID 126577735
3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile;3-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 159731201
3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,6-di(carbazol-9-yl)-4-methylbenzonitrile
CID 170001456
4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile
CID 167220304
5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[4-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-2,6-bis(2-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 162231255
2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-(3-cyanophenyl)benzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-(3-cyanophenyl)benzonitrile;2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(3-cyanophenyl)benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(3-cyanophenyl)benzonitrile;2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile;2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile;4-(3-isocyanophenyl)-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile;4-(3-isocyanophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 162158216
3-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]benzonitrile;2-dibenzofuran-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 160766797
2,3,5-tri(carbazol-9-yl)-6-(2-fluoranthen-3-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166567207
9-(8-dibenzothiophen-4-yldibenzofuran-4-yl)carbazole-3-carbonitrile
CID 147349483
9-dibenzothiophen-4-yl-6-(2-methylphenyl)carbazole-3-carbonitrile
CID 134343720
5-[4-(2-carbazol-9-yl-3-phenylphenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[4-(2-carbazol-9-yl-3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole;9-[4-(2-carbazol-9-yl-3-phenylphenyl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylphenyl]carbazole
CID 160601837
4-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 167220306

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile (CID 161280984) is 2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile is Cc1ccccc1-c1ccc2c3c4oc5ccccc5c4ccc3n(-c3c(C#N)c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c(C#N)c3-n3c4ccccc4c4ccccc43)c2c1.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3cc(-c4ncccn4)ccc3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21.N#Cc1ccc2c3c4sc5ccccc5c4ccc3n(-c3c(C#N)c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c(C#N)c3-n3c4ccccc4c4ccccc43)c2c1.
What is the InChIKey of 2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile?
The InChIKey is VFBUZHFFPBNVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H40N6O.C66H36N8O.C63H33N7S/c1-41-18-2-3-19-43(41)42-34-35-52-62(38-42)75(61-37-36-51-50-26-10-17-33-63(50)76-69(51)64(52)61)68-54(40-71)66(73-57-29-13-6-22-46(57)47-23-7-14-30-58(47)73)65(72-55-27-11-4-20-44(55)45-21-5-12-28-56(45)72)53(39-70)67(68)74-59-31-15-8-24-48(59)49-25-9-16-32-60(49)74;67-37-49-61(71-51-23-8-1-16-40(51)41-17-2-9-24-52(41)71)62(72-53-25-10-3-18-42(53)43-19-4-11-26-54(43)72)50(38-68)64(63(49)73-55-27-12-5-20-44(55)45-21-6-13-28-56(45)73)74-57-33-32-47-46-22-7-14-29-59(46)75-65(47)60(57)48-31-30-39(36-58(48)74)66-69-34-15-35-70-66;64-34-37-29-30-46-56(33-37)70(55-32-31-45-44-21-7-14-28-57(44)71-63(45)58(46)55)62-48(36-66)60(68-51-24-10-3-17-40(51)41-18-4-11-25-52(41)68)59(67-49-22-8-1-15-38(49)39-16-2-9-23-50(39)67)47(35-65)61(62)69-53-26-12-5-19-42(53)43-20-6-13-27-54(43)69/h2-38H,1H3;1-36H;1-33H.
What are the key properties of 2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile?
2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile has a molecular weight of 2846.26 g/mol, XLogP of 49.93, 14 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tri(carbazol-9-yl)-6-(3-cyano-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[3-(2-methylphenyl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,4-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-(3-pyrimidin-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 161280984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).