4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile

C162H90F12N16S2 — CID 158199097

IUPAC4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C#N)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1C#N.N#Cc1c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)cc(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(C#N)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C57H28F3N5S2.C55H31F3N6.C50H31F6N5/c58-57(59,60)31-21-22-47-37(23-31)32-11-3-8-18-46(32)65(47)56-42(29-61)48(63-44-16-6-1-12-33(44)38-24-40-35-14-4-9-19-52(35)66-54(40)27-50(38)63)26-49(43(56)30-62)64-45-17-7-2-13-34(45)39-25-41-36-15-5-10-20-53(36)67-55(41)28-51(39)64;56-55(57,58)33-29-30-41-40-21-7-14-28-49(40)64(50(41)31-33)54-52(62-45-24-10-3-17-36(45)37-18-4-11-25-46(37)62)42(32-59)51(61-43-22-8-1-15-34(43)35-16-2-9-23-44(35)61)53(60-54)63-47-26-12-5-19-38(47)39-20-6-13-27-48(39)63;1-26-5-11-40-32(17-26)33-18-27(2)6-12-41(33)59(40)46-23-47(60-42-13-7-28(3)19-34(42)35-20-29(4)8-14-43(35)60)39(25-58)48(38(46)24-57)61-44-15-9-30(49(51,52)53)21-36(44)37-22-31(50(54,55)56)10-16-45(37)61/h1-28H;1-31H;5-23H,1-4H3
InChIKeyGASDHTGONSYIBU-UHFFFAOYSA-N
MW2552.72 g/mol
LogP44.83
Rot. Bonds10

About 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile

4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (PubChem CID 158199097) has the molecular formula C162H90F12N16S2 and a molecular weight of 2552.72 g/mol. Its IUPAC name is 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
PubChem CID158199097
Molecular FormulaC162H90F12N16S2
Molecular Weight2552.72 g/mol
Exact Mass2550.68
IUPAC Name4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C#N)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1C#N.N#Cc1c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)cc(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(C#N)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C57H28F3N5S2.C55H31F3N6.C50H31F6N5/c58-57(59,60)31-21-22-47-37(23-31)32-11-3-8-18-46(32)65(47)56-42(29-61)48(63-44-16-6-1-12-33(44)38-24-40-35-14-4-9-19-52(35)66-54(40)27-50(38)63)26-49(43(56)30-62)64-45-17-7-2-13-34(45)39-25-41-36-15-5-10-20-53(36)67-55(41)28-51(39)64;56-55(57,58)33-29-30-41-40-21-7-14-28-49(40)64(50(41)31-33)54-52(62-45-24-10-3-17-36(45)37-18-4-11-25-46(37)62)42(32-59)51(61-43-22-8-1-15-34(43)35-16-2-9-23-44(35)61)53(60-54)63-47-26-12-5-19-38(47)39-20-6-13-27-48(39)63;1-26-5-11-40-32(17-26)33-18-27(2)6-12-41(33)59(40)46-23-47(60-42-13-7-28(3)19-34(42)35-20-29(4)8-14-43(35)60)39(25-58)48(38(46)24-57)61-44-15-9-30(49(51,52)53)21-36(44)37-22-31(50(54,55)56)10-16-45(37)61/h1-28H;1-31H;5-23H,1-4H3
InChIKeyGASDHTGONSYIBU-UHFFFAOYSA-N
XLogP44.83
TPSA181.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002552.72
LogP ≤ 544.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The IUPAC name of 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile (CID 158199097) is 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The canonical SMILES for 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C#N)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1C#N.N#Cc1c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)cc(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c(C#N)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
The InChIKey is GASDHTGONSYIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H28F3N5S2.C55H31F3N6.C50H31F6N5/c58-57(59,60)31-21-22-47-37(23-31)32-11-3-8-18-46(32)65(47)56-42(29-61)48(63-44-16-6-1-12-33(44)38-24-40-35-14-4-9-19-52(35)66-54(40)27-50(38)63)26-49(43(56)30-62)64-45-17-7-2-13-34(45)39-25-41-36-15-5-10-20-53(36)67-55(41)28-51(39)64;56-55(57,58)33-29-30-41-40-21-7-14-28-49(40)64(50(41)31-33)54-52(62-45-24-10-3-17-36(45)37-18-4-11-25-46(37)62)42(32-59)51(61-43-22-8-1-15-34(43)35-16-2-9-23-44(35)61)53(60-54)63-47-26-12-5-19-38(47)39-20-6-13-27-48(39)63;1-26-5-11-40-32(17-26)33-18-27(2)6-12-41(33)59(40)46-23-47(60-42-13-7-28(3)19-34(42)35-20-29(4)8-14-43(35)60)39(25-58)48(38(46)24-57)61-44-15-9-30(49(51,52)53)21-36(44)37-22-31(50(54,55)56)10-16-45(37)61/h1-28H;1-31H;5-23H,1-4H3.
What are the key properties of 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile?
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile has a molecular weight of 2552.72 g/mol, XLogP of 44.83, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2-[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile;2,3,5-tri(carbazol-9-yl)-6-[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 158199097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).