2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile

C147H86N11O3+ — CID 159578870

IUPAC2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile
SMILESN#Cc1cc(-c2ccccc2C#N)cc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c[n+]2-n2c3ccccc3c3ccccc32)c1.N#Cc1ccc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2-n2c3ccccc3c3ccccc32)cc1-c1ccccc1.N#Cc1ccccc1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1
InChIInChI=1S/C49H28N5O.2C49H29N3O/c50-28-31-25-33(36-12-2-1-11-32(36)29-51)27-34(26-31)42-23-21-35(30-52(42)54-44-18-8-3-13-37(44)38-14-4-9-19-45(38)54)53-43-17-7-5-16-41(43)48-46(53)24-22-40-39-15-6-10-20-47(39)55-49(40)48;50-30-33-23-22-32(28-41(33)31-12-2-1-3-13-31)35-25-24-34(29-46(35)52-42-18-8-4-14-36(42)37-15-5-9-19-43(37)52)51-44-20-10-6-17-40(44)48-45(51)27-26-39-38-16-7-11-21-47(38)53-49(39)48;50-30-32-12-4-5-15-37(32)34-24-33(31-22-23-46-41(27-31)38-16-6-9-19-44(38)51(46)35-13-2-1-3-14-35)25-36(26-34)52-45-20-10-7-17-39(45)42-29-49-43(28-47(42)52)40-18-8-11-21-48(40)53-49/h1-27,30H;2*1-29H/q+1;;
InChIKeyQJQLKZZDTWDWIK-UHFFFAOYSA-N
MW2054.38 g/mol
LogP37.44
Rot. Bonds12

About 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile

2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile (PubChem CID 159578870) has the molecular formula C147H86N11O3+ and a molecular weight of 2054.38 g/mol. Its IUPAC name is 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile
PubChem CID159578870
Molecular FormulaC147H86N11O3+
Molecular Weight2054.38 g/mol
Exact Mass2052.69
IUPAC Name2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile
SMILESN#Cc1cc(-c2ccccc2C#N)cc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c[n+]2-n2c3ccccc3c3ccccc32)c1.N#Cc1ccc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2-n2c3ccccc3c3ccccc32)cc1-c1ccccc1.N#Cc1ccccc1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1
InChIInChI=1S/C49H28N5O.2C49H29N3O/c50-28-31-25-33(36-12-2-1-11-32(36)29-51)27-34(26-31)42-23-21-35(30-52(42)54-44-18-8-3-13-37(44)38-14-4-9-19-45(38)54)53-43-17-7-5-16-41(43)48-46(53)24-22-40-39-15-6-10-20-47(39)55-49(40)48;50-30-33-23-22-32(28-41(33)31-12-2-1-3-13-31)35-25-24-34(29-46(35)52-42-18-8-4-14-36(42)37-15-5-9-19-43(37)52)51-44-20-10-6-17-40(44)48-45(51)27-26-39-38-16-7-11-21-47(38)53-49(39)48;50-30-32-12-4-5-15-37(32)34-24-33(31-22-23-46-41(27-31)38-16-6-9-19-44(38)51(46)35-13-2-1-3-14-35)25-36(26-34)52-45-20-10-7-17-39(45)42-29-49-43(28-47(42)52)40-18-8-11-21-48(40)53-49/h1-27,30H;2*1-29H/q+1;;
InChIKeyQJQLKZZDTWDWIK-UHFFFAOYSA-N
XLogP37.44
TPSA168.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002054.38
LogP ≤ 537.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile with MolForge

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Related Compounds

3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-5-(3-cyanophenyl)benzonitrile;2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-6-(3-cyanophenyl)benzonitrile;4-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-(3-cyanophenyl)benzonitrile
CID 158737110
4-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-(4-cyanophenyl)benzonitrile
CID 139339613
2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile
CID 139339701
2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-(3-cyanophenyl)benzonitrile;4-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-(3-cyanophenyl)benzonitrile;3-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3-cyanophenyl)benzonitrile
CID 161146073
3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-5-phenylbenzonitrile;8-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]dibenzofuran-2-carbonitrile;8-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
CID 157380302
2-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-4-phenylbenzene-1,3-dicarbonitrile;2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzofuran-2-ylphenyl]-4-(4-cyanophenyl)benzonitrile;2-[3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzofuran-2-ylphenyl]phenyl]benzene-1,3-dicarbonitrile
CID 159299264
6-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile;3-[3-dibenzofuran-3-yl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]benzonitrile;4-[3-dibenzofuran-3-yl-5-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]benzonitrile
CID 159607761
2-[4-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzonitrile;2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-2-ylphenyl]-2-phenylbenzene-1,3-dicarbonitrile
CID 160928649
2-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-carbazol-9-ylphenyl]phenyl]benzonitrile;3-[2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-carbazol-9-ylphenyl]phenyl]benzonitrile;2-[3-carbazol-9-yl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]benzonitrile;3-[3-carbazol-9-yl-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]benzonitrile
CID 159371749
2-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-5-phenylbenzonitrile
CID 139340001
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile
CID 129291106
2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 153432271

Frequently Asked Questions

What is the IUPAC name of 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile?
The IUPAC name of 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile (CID 159578870) is 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile.
What is the SMILES notation for 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile?
The canonical SMILES for 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile is N#Cc1cc(-c2ccccc2C#N)cc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c[n+]2-n2c3ccccc3c3ccccc32)c1.N#Cc1ccc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2-n2c3ccccc3c3ccccc32)cc1-c1ccccc1.N#Cc1ccccc1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1.
What is the InChIKey of 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile?
The InChIKey is QJQLKZZDTWDWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N5O.2C49H29N3O/c50-28-31-25-33(36-12-2-1-11-32(36)29-51)27-34(26-31)42-23-21-35(30-52(42)54-44-18-8-3-13-37(44)38-14-4-9-19-45(38)54)53-43-17-7-5-16-41(43)48-46(53)24-22-40-39-15-6-10-20-47(39)55-49(40)48;50-30-33-23-22-32(28-41(33)31-12-2-1-3-13-31)35-25-24-34(29-46(35)52-42-18-8-4-14-36(42)37-15-5-9-19-43(37)52)51-44-20-10-6-17-40(44)48-45(51)27-26-39-38-16-7-11-21-47(38)53-49(39)48;50-30-32-12-4-5-15-37(32)34-24-33(31-22-23-46-41(27-31)38-16-6-9-19-44(38)51(46)35-13-2-1-3-14-35)25-36(26-34)52-45-20-10-7-17-39(45)42-29-49-43(28-47(42)52)40-18-8-11-21-48(40)53-49/h1-27,30H;2*1-29H/q+1;;.
What are the key properties of 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile?
2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile has a molecular weight of 2054.38 g/mol, XLogP of 37.44, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(9-phenylcarbazol-3-yl)phenyl]benzonitrile;4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-2-phenylbenzonitrile;3-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-1-carbazol-9-ylpyridin-1-ium-2-yl]-5-(2-cyanophenyl)benzonitrile is sourced from PubChem (CID 159578870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).